N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C28H23BrN4O2S3 — CID 3298272

About N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3298272) has the molecular formula C28H23BrN4O2S3 and a molecular weight of 623.62 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 3298272
• Molecular Formula: C28H23BrN4O2S3
• Molecular Weight: 623.62 g/mol
• Exact Mass: 622.02
• IUPAC Name: N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1ncc(Cc2ccc(Br)cc2)s1
• InChI: InChI=1S/C28H23BrN4O2S3/c29-18-12-10-17(11-13-18)14-20-15-30-27(37-20)31-23(34)16-36-28-32-25-24(21-8-4-5-9-22(21)38-25)26(35)33(28)19-6-2-1-3-7-19/h1-3,6-7,10-13,15H,4-5,8-9,14,16H2,(H,30,31,34)
• InChIKey: LURJCVQRQRSDMF-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.62
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 3298272) is N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1ncc(Cc2ccc(Br)cc2)s1.

What is the InChIKey of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is LURJCVQRQRSDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN4O2S3/c29-18-12-10-17(11-13-18)14-20-15-30-27(37-20)31-23(34)16-36-28-32-25-24(21-8-4-5-9-22(21)38-25)26(35)33(28)19-6-2-1-3-7-19/h1-3,6-7,10-13,15H,4-5,8-9,14,16H2,(H,30,31,34).

What are the key properties of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 623.62 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3298272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).