2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide

C22H20ClN5O4S2 — CID 11813305

IUPAC2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide
SMILESNC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIInChI=1S/C22H20ClN5O4S2/c23-16-2-1-14-8-22(33-19(14)9-16)34(31,32)27-6-5-26(21(30)13-27)11-17-7-15-10-25-4-3-18(15)28(17)12-20(24)29/h1-4,7-10H,5-6,11-13H2,(H2,24,29)
InChIKeyUVJOUYXWFNHFIO-UHFFFAOYSA-N
MW518.02 g/mol
LogP2.42
Rot. Bonds6

About 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide

2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide (PubChem CID 11813305) has the molecular formula C22H20ClN5O4S2 and a molecular weight of 518.02 g/mol. Its IUPAC name is 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide.

Molecular Properties

Compound Name2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide
PubChem CID11813305
Molecular FormulaC22H20ClN5O4S2
Molecular Weight518.02 g/mol
Exact Mass517.06
IUPAC Name2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide
SMILESNC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIInChI=1S/C22H20ClN5O4S2/c23-16-2-1-14-8-22(33-19(14)9-16)34(31,32)27-6-5-26(21(30)13-27)11-17-7-15-10-25-4-3-18(15)28(17)12-20(24)29/h1-4,7-10H,5-6,11-13H2,(H2,24,29)
InChIKeyUVJOUYXWFNHFIO-UHFFFAOYSA-N
XLogP2.42
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(((E)-2-(5-Chlorothien-2-YL)vinyl)sulfonyl)-1-(1H-pyrrolo(3,2-C)pyridin-2-ylmethyl)piperazin-2-one
CID 447360
4-[(6-Chloro-1-benzothien-2-YL)sulfonyl]-1-{[1-(2-hydroxyethyl)-1H-pyrrolo[3,2-C]pyridin-2-YL]methyl}piperazin-2-one
CID 447361
4-[(6-Chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(5-hydroxypyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one
CID 10874449
{2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo-piperazin-1-ylmethyl]-pyrrolo[3,2-c]pyridin-1-yl}-acetic acid
CID 10875009
{2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo-piperazin-1-ylmethyl]-pyrrolo[3,2-c]pyridin-1-yl}-acetic acid methyl ester
CID 10984300
4-[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11016482
4-(6-Bromo-benzo[b]thiophene-2-sulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11016622
4-(6-Chlorobenzo[b]thiophene-2-sulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11059588
4-(Benzo[b]thiophene-2-sulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11069944
4-[2-(5-Chloro-thiophen-2-yl)-ethanesulfonyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11070206
4-(6-Chlorobenzo[b]thiophene-2-sulfonyl)-1-(1-methyl-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11113517
6-chloro-N-((1-(1-(pyridin-4-yl)piperidine-4-carbonyl)pyrrolidin-3-yl)methyl)benzo[b]thiophene-2-sulfonamide
CID 11329826

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide?
The IUPAC name of 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide (CID 11813305) is 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide.
What is the SMILES notation for 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide?
The canonical SMILES for 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide is NC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21.
What is the InChIKey of 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide?
The InChIKey is UVJOUYXWFNHFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4S2/c23-16-2-1-14-8-22(33-19(14)9-16)34(31,32)27-6-5-26(21(30)13-27)11-17-7-15-10-25-4-3-18(15)28(17)12-20(24)29/h1-4,7-10H,5-6,11-13H2,(H2,24,29).
What are the key properties of 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide?
2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide has a molecular weight of 518.02 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide is sourced from PubChem (CID 11813305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).