(2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

C28H28ClN3O4S — CID 143479023

About (2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 143479023) has the molecular formula C28H28ClN3O4S and a molecular weight of 538.07 g/mol. Its IUPAC name is (2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
• PubChem CID: 143479023
• Molecular Formula: C28H28ClN3O4S
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.15
• IUPAC Name: (2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
• SMILES: O=C(NCc1ccc(-c2csc3ccccc23)nc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1C1=CC(Cl)=CCC1
• InChI: InChI=1S/C28H28ClN3O4S/c29-19-6-3-5-18(13-19)23-8-4-12-32(23)28(36)26(34)25(33)27(35)31-15-17-10-11-22(30-14-17)21-16-37-24-9-2-1-7-20(21)24/h1-2,6-7,9-11,13-14,16,23,25-26,33-34H,3-5,8,12,15H2,(H,31,35)/t23?,25-,26-/m1/s1
• InChIKey: OBLSNOAOPHNSQN-NYJWAPBASA-N
• XLogP: 4.14
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

The IUPAC name of (2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (CID 143479023) is (2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

What is the SMILES notation for (2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

The canonical SMILES for (2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is O=C(NCc1ccc(-c2csc3ccccc23)nc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1C1=CC(Cl)=CCC1.

What is the InChIKey of (2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

The InChIKey is OBLSNOAOPHNSQN-NYJWAPBASA-N. The full InChI is InChI=1S/C28H28ClN3O4S/c29-19-6-3-5-18(13-19)23-8-4-12-32(23)28(36)26(34)25(33)27(35)31-15-17-10-11-22(30-14-17)21-16-37-24-9-2-1-7-20(21)24/h1-2,6-7,9-11,13-14,16,23,25-26,33-34H,3-5,8,12,15H2,(H,31,35)/t23?,25-,26-/m1/s1.

What are the key properties of (2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

(2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 538.07 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[[6-(1-benzothiophen-3-yl)-3-pyridinyl]methyl]-4-[2-(3-chlorocyclohexa-1,3-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 143479023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).