CID 157210340

C39H57BCl4N8O8PS3 — CID 157210340

IUPAC—
SMILESCCC(C)=O.CCNCC.CCOC(=O)c1c(N)sc(C)c1C.Cc1sc2nc[nH]c(=O)c2c1C.Cc1sc2ncnc(Cl)c2c1C.NC=O.O=P(Cl)(Cl)Cl.[B].[C-]#[N+]CC(=O)OCC
InChIInChI=1S/C9H13NO2S.C8H7ClN2S.C8H8N2OS.C5H7NO2.C4H11N.C4H8O.CH3NO.B.Cl3OP/c1-4-12-9(11)7-5(2)6(3)13-8(7)10;1-4-5(2)12-8-6(4)7(9)10-3-11-8;1-4-5(2)12-8-6(4)7(11)9-3-10-8;1-3-8-5(7)4-6-2;1-3-5-4-2;1-3-4(2)5;2-1-3;;1-5(2,3)4/h4,10H2,1-3H3;3H,1-2H3;3H,1-2H3,(H,9,10,11);3-4H2,1H3;5H,3-4H2,1-2H3;3H2,1-2H3;1H,(H2,2,3);;
InChIKeyCJSKDCIHNCSNHK-UHFFFAOYSA-N
MW1045.73 g/mol
LogP10.29
Rot. Bonds7

About CID 157210340

CID 157210340 (PubChem CID 157210340) has the molecular formula C39H57BCl4N8O8PS3 and a molecular weight of 1045.73 g/mol.

Molecular Properties

Compound NameCID 157210340
PubChem CID157210340
Molecular FormulaC39H57BCl4N8O8PS3
Molecular Weight1045.73 g/mol
Exact Mass1043.20
IUPAC Name—
SMILESCCC(C)=O.CCNCC.CCOC(=O)c1c(N)sc(C)c1C.Cc1sc2nc[nH]c(=O)c2c1C.Cc1sc2ncnc(Cl)c2c1C.NC=O.O=P(Cl)(Cl)Cl.[B].[C-]#[N+]CC(=O)OCC
InChIInChI=1S/C9H13NO2S.C8H7ClN2S.C8H8N2OS.C5H7NO2.C4H11N.C4H8O.CH3NO.B.Cl3OP/c1-4-12-9(11)7-5(2)6(3)13-8(7)10;1-4-5(2)12-8-6(4)7(9)10-3-11-8;1-4-5(2)12-8-6(4)7(11)9-3-10-8;1-3-8-5(7)4-6-2;1-3-5-4-2;1-3-4(2)5;2-1-3;;1-5(2,3)4/h4,10H2,1-3H3;3H,1-2H3;3H,1-2H3,(H,9,10,11);3-4H2,1H3;5H,3-4H2,1-2H3;3H2,1-2H3;1H,(H2,2,3);;
InChIKeyCJSKDCIHNCSNHK-UHFFFAOYSA-N
XLogP10.29
TPSA243.77 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.73
LogP ≤ 510.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 157658106
CID 157658106
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
4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 159287831
potassium;butanal;4-chloro-6-ethylthieno[2,3-d]pyrimidine;1,4-dioxane;ethyl 2-amino-5-ethylthiophene-3-carboxylate;N-ethylethanamine;ethyl 2-isocyanoacetate;6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;formamide;hydride;hydroxysulfanylethane;phosphoryl trichloride
CID 159427461
tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 160132014
acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;phosphoryl trichloride;hydroiodide
CID 161047101
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;methane;N-methylmethanamine;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 161808396
acetic acid;azane;12-chloro-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene;2,2-dimethylcyclopentan-1-one;3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethyl 2-amino-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylate;ethyl (2Z)-2-(2,2-dimethylcyclopentylidene)-2-isocyanoacetate;ethyl 2-isocyanoacetate;methane;phosphoryl trichloride
CID 169426168

Frequently Asked Questions

What is the IUPAC name of CID 157210340?
The IUPAC name of CID 157210340 (CID 157210340) is not available.
What is the SMILES notation for CID 157210340?
The canonical SMILES for CID 157210340 is CCC(C)=O.CCNCC.CCOC(=O)c1c(N)sc(C)c1C.Cc1sc2nc[nH]c(=O)c2c1C.Cc1sc2ncnc(Cl)c2c1C.NC=O.O=P(Cl)(Cl)Cl.[B].[C-]#[N+]CC(=O)OCC.
What is the InChIKey of CID 157210340?
The InChIKey is CJSKDCIHNCSNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S.C8H7ClN2S.C8H8N2OS.C5H7NO2.C4H11N.C4H8O.CH3NO.B.Cl3OP/c1-4-12-9(11)7-5(2)6(3)13-8(7)10;1-4-5(2)12-8-6(4)7(9)10-3-11-8;1-4-5(2)12-8-6(4)7(11)9-3-10-8;1-3-8-5(7)4-6-2;1-3-5-4-2;1-3-4(2)5;2-1-3;;1-5(2,3)4/h4,10H2,1-3H3;3H,1-2H3;3H,1-2H3,(H,9,10,11);3-4H2,1H3;5H,3-4H2,1-2H3;3H2,1-2H3;1H,(H2,2,3);;.
What are the key properties of CID 157210340?
CID 157210340 has a molecular weight of 1045.73 g/mol, XLogP of 10.29, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157210340 is sourced from PubChem (CID 157210340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).