1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide

C23H28N4O3S2 — CID 43018748

About 1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide

1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide (PubChem CID 43018748) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide
• PubChem CID: 43018748
• Molecular Formula: C23H28N4O3S2
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.16
• IUPAC Name: 1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide
• SMILES: CC(C)CCn1c(SCC(=O)NC(=O)c2cccn2C)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C23H28N4O3S2/c1-14(2)10-12-27-22(30)19-15-7-4-5-9-17(15)32-21(19)25-23(27)31-13-18(28)24-20(29)16-8-6-11-26(16)3/h6,8,11,14H,4-5,7,9-10,12-13H2,1-3H3,(H,24,28,29)
• InChIKey: ANQPEFMCSDGVEX-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide?

The IUPAC name of 1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide (CID 43018748) is 1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide.

What is the SMILES notation for 1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide?

The canonical SMILES for 1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide is CC(C)CCn1c(SCC(=O)NC(=O)c2cccn2C)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide?

The InChIKey is ANQPEFMCSDGVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-14(2)10-12-27-22(30)19-15-7-4-5-9-17(15)32-21(19)25-23(27)31-13-18(28)24-20(29)16-8-6-11-26(16)3/h6,8,11,14H,4-5,7,9-10,12-13H2,1-3H3,(H,24,28,29).

What are the key properties of 1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide?

1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide has a molecular weight of 472.64 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 43018748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).