4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one

C21H19ClN4O3S2 — CID 11113517

IUPAC4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one
SMILESCn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIInChI=1S/C21H19ClN4O3S2/c1-24-17(8-15-11-23-5-4-18(15)24)12-25-6-7-26(13-20(25)27)31(28,29)21-9-14-2-3-16(22)10-19(14)30-21/h2-5,8-11H,6-7,12-13H2,1H3
InChIKeyTVKPIDAZMYJGTO-UHFFFAOYSA-N
MW475.00 g/mol
LogP3.47
Rot. Bonds4

About 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one

4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one (PubChem CID 11113517) has the molecular formula C21H19ClN4O3S2 and a molecular weight of 475.00 g/mol. Its IUPAC name is 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one
PubChem CID11113517
Molecular FormulaC21H19ClN4O3S2
Molecular Weight475.00 g/mol
Exact Mass474.06
IUPAC Name4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one
SMILESCn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIInChI=1S/C21H19ClN4O3S2/c1-24-17(8-15-11-23-5-4-18(15)24)12-25-6-7-26(13-20(25)27)31(28,29)21-9-14-2-3-16(22)10-19(14)30-21/h2-5,8-11H,6-7,12-13H2,1H3
InChIKeyTVKPIDAZMYJGTO-UHFFFAOYSA-N
XLogP3.47
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-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
6-chloro-N-((1-(1-(pyridin-4-yl)piperidine-4-carbonyl)pyrrolidin-3-yl)methyl)benzo[b]thiophene-2-sulfonamide
CID 11329826
4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11730232
4-(6-Chloro-thieno[2,3-b]pyridine-2-sulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11762323

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one?
The IUPAC name of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one (CID 11113517) is 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one is Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21.
What is the InChIKey of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one?
The InChIKey is TVKPIDAZMYJGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S2/c1-24-17(8-15-11-23-5-4-18(15)24)12-25-6-7-26(13-20(25)27)31(28,29)21-9-14-2-3-16(22)10-19(14)30-21/h2-5,8-11H,6-7,12-13H2,1H3.
What are the key properties of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one?
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one has a molecular weight of 475.00 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one is sourced from PubChem (CID 11113517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).