N-[(5-bromothiophen-2-yl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C24H21BrN4O3S3 — CID 5196459

About N-[(5-bromothiophen-2-yl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[(5-bromothiophen-2-yl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 5196459) has the molecular formula C24H21BrN4O3S3 and a molecular weight of 589.56 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(5-bromothiophen-2-yl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 5196459
• Molecular Formula: C24H21BrN4O3S3
• Molecular Weight: 589.56 g/mol
• Exact Mass: 588.00
• IUPAC Name: N-[(5-bromothiophen-2-yl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)NN=Cc3ccc(Br)s3)nc3sc4c(c3c2=O)CCCC4)cc1
• InChI: InChI=1S/C24H21BrN4O3S3/c1-32-15-8-6-14(7-9-15)29-23(31)21-17-4-2-3-5-18(17)35-22(21)27-24(29)33-13-20(30)28-26-12-16-10-11-19(25)34-16/h6-12H,2-5,13H2,1H3,(H,28,30)
• InChIKey: REXIYWSGIFHOJO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(5-bromothiophen-2-yl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 5196459) is N-[(5-bromothiophen-2-yl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(5-bromothiophen-2-yl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)NN=Cc3ccc(Br)s3)nc3sc4c(c3c2=O)CCCC4)cc1.

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

The InChIKey is REXIYWSGIFHOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O3S3/c1-32-15-8-6-14(7-9-15)29-23(31)21-17-4-2-3-5-18(17)35-22(21)27-24(29)33-13-20(30)28-26-12-16-10-11-19(25)34-16/h6-12H,2-5,13H2,1H3,(H,28,30).

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

N-[(5-bromothiophen-2-yl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 589.56 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromothiophen-2-yl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5196459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).