N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C23H24N4O2S3 — CID 19644288

About N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 19644288) has the molecular formula C23H24N4O2S3 and a molecular weight of 484.67 g/mol. Its IUPAC name is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 19644288
• Molecular Formula: C23H24N4O2S3
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.11
• IUPAC Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: CCC1CCc2c(sc(NC(=O)CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)c2C#N)C1
• InChI: InChI=1S/C23H24N4O2S3/c1-2-12-7-8-13-15(10-24)21(32-17(13)9-12)25-18(28)11-30-23-26-20(29)19-14-5-3-4-6-16(14)31-22(19)27-23/h12H,2-9,11H2,1H3,(H,25,28)(H,26,27,29)
• InChIKey: YGSZFKRTWVMRSF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 98.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 19644288) is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CCC1CCc2c(sc(NC(=O)CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)c2C#N)C1.

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

The InChIKey is YGSZFKRTWVMRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S3/c1-2-12-7-8-13-15(10-24)21(32-17(13)9-12)25-18(28)11-30-23-26-20(29)19-14-5-3-4-6-16(14)31-22(19)27-23/h12H,2-9,11H2,1H3,(H,25,28)(H,26,27,29).

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 484.67 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 19644288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).