4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one

C20H17ClN4O3S2 — CID 11144992

IUPAC4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2ncccc2[nH]1
InChIInChI=1S/C20H17ClN4O3S2/c21-14-4-3-13-8-20(29-18(13)9-14)30(27,28)25-7-6-24(19(26)12-25)11-15-10-17-16(23-15)2-1-5-22-17/h1-5,8-10,23H,6-7,11-12H2
InChIKeySZWQUBUUZPTTEK-UHFFFAOYSA-N
MW460.97 g/mol
LogP3.46
Rot. Bonds4

About 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one

4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one (PubChem CID 11144992) has the molecular formula C20H17ClN4O3S2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one
PubChem CID11144992
Molecular FormulaC20H17ClN4O3S2
Molecular Weight460.97 g/mol
Exact Mass460.04
IUPAC Name4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2ncccc2[nH]1
InChIInChI=1S/C20H17ClN4O3S2/c21-14-4-3-13-8-20(29-18(13)9-14)30(27,28)25-7-6-24(19(26)12-25)11-15-10-17-16(23-15)2-1-5-22-17/h1-5,8-10,23H,6-7,11-12H2
InChIKeySZWQUBUUZPTTEK-UHFFFAOYSA-N
XLogP3.46
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[2-(4-Chloro-phenyl)-ethenesulfonyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11112824
4-(6-Chlorobenzo[b]thiophene-2-sulfonyl)-1-(1-methyl-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11113517

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one?
The IUPAC name of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one (CID 11144992) is 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one?
The canonical SMILES for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one is O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2ncccc2[nH]1.
What is the InChIKey of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one?
The InChIKey is SZWQUBUUZPTTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S2/c21-14-4-3-13-8-20(29-18(13)9-14)30(27,28)25-7-6-24(19(26)12-25)11-15-10-17-16(23-15)2-1-5-22-17/h1-5,8-10,23H,6-7,11-12H2.
What are the key properties of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one?
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one has a molecular weight of 460.97 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 11144992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).