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

C24H21N3O4S3 — CID 19644273

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

methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19644273) has the molecular formula C24H21N3O4S3 and a molecular weight of 511.65 g/mol. Its IUPAC name is methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 19644273
• Molecular Formula: C24H21N3O4S3
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.07
• IUPAC Name: methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C24H21N3O4S3/c1-31-23(30)19-15(13-7-3-2-4-8-13)11-32-21(19)25-17(28)12-33-24-26-20(29)18-14-9-5-6-10-16(14)34-22(18)27-24/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,25,28)(H,26,27,29)
• InChIKey: UUBPKLWWNRDUFS-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 19644273) is methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3.

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

The InChIKey is UUBPKLWWNRDUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S3/c1-31-23(30)19-15(13-7-3-2-4-8-13)11-32-21(19)25-17(28)12-33-24-26-20(29)18-14-9-5-6-10-16(14)34-22(18)27-24/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,25,28)(H,26,27,29).

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

methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 511.65 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19644273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).