2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid

C21H21ClN4O5S2 — CID 70071160

About 2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid

2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid (PubChem CID 70071160) has the molecular formula C21H21ClN4O5S2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid
• PubChem CID: 70071160
• Molecular Formula: C21H21ClN4O5S2
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.06
• IUPAC Name: 2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid
• SMILES: O=C(O)CNC1(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN(CCNc2ccncc2)C1=O
• InChI: InChI=1S/C21H21ClN4O5S2/c22-15-2-1-14-11-19(32-17(14)12-15)33(30,31)21(25-13-18(27)28)5-9-26(20(21)29)10-8-24-16-3-6-23-7-4-16/h1-4,6-7,11-12,25H,5,8-10,13H2,(H,23,24)(H,27,28)
• InChIKey: ALEAUPQGEMYKTF-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid?

The IUPAC name of 2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid (CID 70071160) is 2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid?

The canonical SMILES for 2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid is O=C(O)CNC1(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN(CCNc2ccncc2)C1=O.

What is the InChIKey of 2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid?

The InChIKey is ALEAUPQGEMYKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S2/c22-15-2-1-14-11-19(32-17(14)12-15)33(30,31)21(25-13-18(27)28)5-9-26(20(21)29)10-8-24-16-3-6-23-7-4-16/h1-4,6-7,11-12,25H,5,8-10,13H2,(H,23,24)(H,27,28).

What are the key properties of 2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid?

2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid has a molecular weight of 509.01 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 70071160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).