4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C57H76Cl4N11O8PS4 — CID 158949023

IUPAC4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOC(=O)c1c(N)sc2c1CCCC2.CN(C)c1ncnc2sc3c(c12)CCCC3.CNC.Clc1ncnc2sc3c(c12)CCCC3.NC=O.O=C1CCCCC1.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2sc3c(c12)CCCC3.[C-]#[N+]CC(=O)OCC
InChIInChI=1S/C12H15N3S.C11H15NO2S.C10H9ClN2S.C10H10N2OS.C6H10O.C5H7NO2.C2H7N.CH3NO.Cl3OP/c1-15(2)11-10-8-5-3-4-6-9(8)16-12(10)14-7-13-11;1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9;7-6-4-2-1-3-5-6;1-3-8-5(7)4-6-2;1-3-2;2-1-3;1-5(2,3)4/h7H,3-6H2,1-2H3;2-6,12H2,1H3;5H,1-4H2;5H,1-4H2,(H,11,12,13);1-5H2;3-4H2,1H3;3H,1-2H3;1H,(H2,2,3);
InChIKeyJLEPDESTAVTGMH-UHFFFAOYSA-N
MW1344.36 g/mol
LogP13.85
Rot. Bonds5

About 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 158949023) has the molecular formula C57H76Cl4N11O8PS4 and a molecular weight of 1344.36 g/mol. Its IUPAC name is 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID158949023
Molecular FormulaC57H76Cl4N11O8PS4
Molecular Weight1344.36 g/mol
Exact Mass1341.33
IUPAC Name4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOC(=O)c1c(N)sc2c1CCCC2.CN(C)c1ncnc2sc3c(c12)CCCC3.CNC.Clc1ncnc2sc3c(c12)CCCC3.NC=O.O=C1CCCCC1.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2sc3c(c12)CCCC3.[C-]#[N+]CC(=O)OCC
InChIInChI=1S/C12H15N3S.C11H15NO2S.C10H9ClN2S.C10H10N2OS.C6H10O.C5H7NO2.C2H7N.CH3NO.Cl3OP/c1-15(2)11-10-8-5-3-4-6-9(8)16-12(10)14-7-13-11;1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9;7-6-4-2-1-3-5-6;1-3-8-5(7)4-6-2;1-3-2;2-1-3;1-5(2,3)4/h7H,3-6H2,1-2H3;2-6,12H2,1H3;5H,1-4H2;5H,1-4H2,(H,11,12,13);1-5H2;3-4H2,1H3;3H,1-2H3;1H,(H2,2,3);
InChIKeyJLEPDESTAVTGMH-UHFFFAOYSA-N
XLogP13.85
TPSA272.79 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001344.36
LogP ≤ 513.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 157097302
CID 157097302
CID 157210340
CID 157210340
CID 157658106
CID 157658106
CID 157681763
CID 157681763
CID 158982856
CID 158982856
CID 159287831
CID 159287831
CID 159368830
CID 159368830
CID 159476885
CID 159476885
CID 159984106
CID 159984106
CID 160628969
CID 160628969
CID 160689983
CID 160689983
CID 160903542
CID 160903542

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 158949023) is 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOC(=O)c1c(N)sc2c1CCCC2.CN(C)c1ncnc2sc3c(c12)CCCC3.CNC.Clc1ncnc2sc3c(c12)CCCC3.NC=O.O=C1CCCCC1.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2sc3c(c12)CCCC3.[C-]#[N+]CC(=O)OCC.
What is the InChIKey of 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JLEPDESTAVTGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S.C11H15NO2S.C10H9ClN2S.C10H10N2OS.C6H10O.C5H7NO2.C2H7N.CH3NO.Cl3OP/c1-15(2)11-10-8-5-3-4-6-9(8)16-12(10)14-7-13-11;1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9;7-6-4-2-1-3-5-6;1-3-8-5(7)4-6-2;1-3-2;2-1-3;1-5(2,3)4/h7H,3-6H2,1-2H3;2-6,12H2,1H3;5H,1-4H2;5H,1-4H2,(H,11,12,13);1-5H2;3-4H2,1H3;3H,1-2H3;1H,(H2,2,3);.
What are the key properties of 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 1344.36 g/mol, XLogP of 13.85, 5 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;formamide;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 158949023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).