(7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C24H31N7O2S — CID 144847845

About (7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 144847845) has the molecular formula C24H31N7O2S and a molecular weight of 481.63 g/mol. Its IUPAC name is (7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 144847845
• Molecular Formula: C24H31N7O2S
• Molecular Weight: 481.63 g/mol
• Exact Mass: 481.23
• IUPAC Name: (7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)N(C)CCN(C)C)C4)c(OC)cc1N
• InChI: InChI=1S/C24H31N7O2S/c1-30(2)7-8-31(3)24(32)14-5-6-16-20(10-14)34-23-21(16)22(27-13-28-23)29-18-9-15(12-25)17(26)11-19(18)33-4/h9,11-14,25H,5-8,10,26H2,1-4H3,(H,27,28,29)/b25-12+/t14-/m0/s1
• InChIKey: KUKBNNAJUWMPMN-DSKMXOTJSA-N
• XLogP: 3.15
• TPSA: 120.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.63
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of (7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 144847845) is (7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for (7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for (7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)N(C)CCN(C)C)C4)c(OC)cc1N.

What is the InChIKey of (7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is KUKBNNAJUWMPMN-DSKMXOTJSA-N. The full InChI is InChI=1S/C24H31N7O2S/c1-30(2)7-8-31(3)24(32)14-5-6-16-20(10-14)34-23-21(16)22(27-13-28-23)29-18-9-15(12-25)17(26)11-19(18)33-4/h9,11-14,25H,5-8,10,26H2,1-4H3,(H,27,28,29)/b25-12+/t14-/m0/s1.

What are the key properties of (7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

(7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 481.63 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 144847845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).