(2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

C26H30N4O3S2 — CID 2338946

About (2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

(2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 2338946) has the molecular formula C26H30N4O3S2 and a molecular weight of 510.69 g/mol. Its IUPAC name is (2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 2338946
• Molecular Formula: C26H30N4O3S2
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.18
• IUPAC Name: (2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)cc1
• InChI: InChI=1S/C26H30N4O3S2/c1-15(23(32)28-18-13-11-17(12-14-18)27-16(2)31)34-26-29-24-22(20-9-5-6-10-21(20)35-24)25(33)30(26)19-7-3-4-8-19/h11-15,19H,3-10H2,1-2H3,(H,27,31)(H,28,32)/t15-/m1/s1
• InChIKey: BAKHTSVKBGIZPX-OAHLLOKOSA-N
• XLogP: 5.53
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?

The IUPAC name of (2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 2338946) is (2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

What is the SMILES notation for (2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?

The canonical SMILES for (2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)cc1.

What is the InChIKey of (2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?

The InChIKey is BAKHTSVKBGIZPX-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H30N4O3S2/c1-15(23(32)28-18-13-11-17(12-14-18)27-16(2)31)34-26-29-24-22(20-9-5-6-10-21(20)35-24)25(33)30(26)19-7-3-4-8-19/h11-15,19H,3-10H2,1-2H3,(H,27,31)(H,28,32)/t15-/m1/s1.

What are the key properties of (2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?

(2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 510.69 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 2338946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).