N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

C29H22N4O3S3 — CID 2241286

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 2241286) has the molecular formula C29H22N4O3S3 and a molecular weight of 570.72 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
• PubChem CID: 2241286
• Molecular Formula: C29H22N4O3S3
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.09
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
• SMILES: C=CCn1c(SCCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)nc2scc(-c3ccco3)c2c1=O
• InChI: InChI=1S/C29H22N4O3S3/c1-2-14-33-28(35)25-20(22-7-5-15-36-22)17-38-27(25)32-29(33)37-16-13-24(34)30-19-11-9-18(10-12-19)26-31-21-6-3-4-8-23(21)39-26/h2-12,15,17H,1,13-14,16H2,(H,30,34)
• InChIKey: VWESIJRTXAGCRD-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 90.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?

The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (CID 2241286) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.

What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?

The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is C=CCn1c(SCCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)nc2scc(-c3ccco3)c2c1=O.

What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?

The InChIKey is VWESIJRTXAGCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3S3/c1-2-14-33-28(35)25-20(22-7-5-15-36-22)17-38-27(25)32-29(33)37-16-13-24(34)30-19-11-9-18(10-12-19)26-31-21-6-3-4-8-23(21)39-26/h2-12,15,17H,1,13-14,16H2,(H,30,34).

What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 570.72 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2241286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).