(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide

C27H30ClN5O4S — CID 156898461

About (2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide

(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide (PubChem CID 156898461) has the molecular formula C27H30ClN5O4S and a molecular weight of 556.09 g/mol. Its IUPAC name is (2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
• PubChem CID: 156898461
• Molecular Formula: C27H30ClN5O4S
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.17
• IUPAC Name: (2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
• SMILES: Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3sc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C27H30ClN5O4S/c1-15-4-3-5-17(10-15)21(14-34)31-25(35)16(2)33-13-23-19(26(33)36)11-22(38-23)24-20(28)12-29-27(32-24)30-18-6-8-37-9-7-18/h3-5,10-12,16,18,21,34H,6-9,13-14H2,1-2H3,(H,31,35)(H,29,30,32)/t16-,21-/m1/s1
• InChIKey: VOCVVJHGTBOWHM-IIBYNOLFSA-N
• XLogP: 3.95
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.09
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?

The IUPAC name of (2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide (CID 156898461) is (2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide.

What is the SMILES notation for (2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?

The canonical SMILES for (2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide is Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3sc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1.

What is the InChIKey of (2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?

The InChIKey is VOCVVJHGTBOWHM-IIBYNOLFSA-N. The full InChI is InChI=1S/C27H30ClN5O4S/c1-15-4-3-5-17(10-15)21(14-34)31-25(35)16(2)33-13-23-19(26(33)36)11-22(38-23)24-20(28)12-29-27(32-24)30-18-6-8-37-9-7-18/h3-5,10-12,16,18,21,34H,6-9,13-14H2,1-2H3,(H,31,35)(H,29,30,32)/t16-,21-/m1/s1.

What are the key properties of (2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?

(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide has a molecular weight of 556.09 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 156898461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).