methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C22H24N4O5S3 — CID 19644267

About methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19644267) has the molecular formula C22H24N4O5S3 and a molecular weight of 520.66 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19644267
• Molecular Formula: C22H24N4O5S3
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.09
• IUPAC Name: methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)sc(C(=O)N(C)C)c1C
• InChI: InChI=1S/C22H24N4O5S3/c1-10-14(21(30)31-4)18(34-16(10)20(29)26(2)3)23-13(27)9-32-22-24-17(28)15-11-7-5-6-8-12(11)33-19(15)25-22/h5-9H2,1-4H3,(H,23,27)(H,24,25,28)
• InChIKey: BPGMPDMTYLIWSV-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 121.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19644267) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)sc(C(=O)N(C)C)c1C.

What is the InChIKey of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is BPGMPDMTYLIWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S3/c1-10-14(21(30)31-4)18(34-16(10)20(29)26(2)3)23-13(27)9-32-22-24-17(28)15-11-7-5-6-8-12(11)33-19(15)25-22/h5-9H2,1-4H3,(H,23,27)(H,24,25,28).

What are the key properties of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 520.66 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19644267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).