4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine

C58H77ClN10O7S4 — CID 160628969

About 4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine

4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine (PubChem CID 160628969) has the molecular formula C58H77ClN10O7S4 and a molecular weight of 1190.04 g/mol. Its IUPAC name is 4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine.

Molecular Properties

• Compound Name: 4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine
• PubChem CID: 160628969
• Molecular Formula: C58H77ClN10O7S4
• Molecular Weight: 1190.04 g/mol
• Exact Mass: 1188.45
• IUPAC Name: 4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine
• SMILES: CCOC(=O)c1c(N)sc2c1CCCC2.CNC1CC1.COCc1nc(Cl)c2c3c(sc2n1)CCCC3.COCc1nc(N(C)C2CC2)c2c3c(sc2n1)CCCC3.COCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.[C-]#[N+]COC
• InChI: InChI=1S/C16H21N3OS.C12H13ClN2OS.C12H14N2O2S.C11H15NO2S.C4H9N.C3H5NO/c1-19(10-7-8-10)15-14-11-5-3-4-6-12(11)21-16(14)18-13(17-15)9-20-2;1-16-6-9-14-11(13)10-7-4-2-3-5-8(7)17-12(10)15-9;1-16-6-9-13-11(15)10-7-4-2-3-5-8(7)17-12(10)14-9;1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;1-5-4-2-3-4;1-4-3-5-2/h10H,3-9H2,1-2H3;2-6H2,1H3;2-6H2,1H3,(H,13,14,15);2-6,12H2,1H3;4-5H,2-3H2,1H3;3H2,2H3
• InChIKey: RHRFZOLAZUJOLU-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 206.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.04
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine?

The IUPAC name of 4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine (CID 160628969) is 4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine.

What is the SMILES notation for 4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine?

The canonical SMILES for 4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine is CCOC(=O)c1c(N)sc2c1CCCC2.CNC1CC1.COCc1nc(Cl)c2c3c(sc2n1)CCCC3.COCc1nc(N(C)C2CC2)c2c3c(sc2n1)CCCC3.COCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.[C-]#[N+]COC.

What is the InChIKey of 4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine?

The InChIKey is RHRFZOLAZUJOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.C12H13ClN2OS.C12H14N2O2S.C11H15NO2S.C4H9N.C3H5NO/c1-19(10-7-8-10)15-14-11-5-3-4-6-12(11)21-16(14)18-13(17-15)9-20-2;1-16-6-9-14-11(13)10-7-4-2-3-5-8(7)17-12(10)15-9;1-16-6-9-13-11(15)10-7-4-2-3-5-8(7)17-12(10)14-9;1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;1-5-4-2-3-4;1-4-3-5-2/h10H,3-9H2,1-2H3;2-6H2,1H3;2-6H2,1H3,(H,13,14,15);2-6,12H2,1H3;4-5H,2-3H2,1H3;3H2,2H3.

What are the key properties of 4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine?

4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine has a molecular weight of 1190.04 g/mol, XLogP of 11.96, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;N-cyclopropyl-2-(methoxymethyl)-N-methyl-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;isocyano(methoxy)methane;2-(methoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;N-methylcyclopropanamine is sourced from PubChem (CID 160628969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).