[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone

C22H20ClN3O4S3 — CID 139897712

IUPAC[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone
SMILESO=C(c1cc2ncccc2s1)N1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1CCO
InChIInChI=1S/C22H20ClN3O4S3/c23-15-4-3-14-10-21(32-19(14)11-15)33(29,30)25-7-8-26(16(13-25)5-9-27)22(28)20-12-17-18(31-20)2-1-6-24-17/h1-4,6,10-12,16,27H,5,7-9,13H2
InChIKeyRTVNZOATODCSAZ-UHFFFAOYSA-N
MW522.07 g/mol
LogP4.06
Rot. Bonds5

About [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone

[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone (PubChem CID 139897712) has the molecular formula C22H20ClN3O4S3 and a molecular weight of 522.07 g/mol. Its IUPAC name is [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone
PubChem CID139897712
Molecular FormulaC22H20ClN3O4S3
Molecular Weight522.07 g/mol
Exact Mass521.03
IUPAC Name[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone
SMILESO=C(c1cc2ncccc2s1)N1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1CCO
InChIInChI=1S/C22H20ClN3O4S3/c23-15-4-3-14-10-21(32-19(14)11-15)33(29,30)25-7-8-26(16(13-25)5-9-27)22(28)20-12-17-18(31-20)2-1-6-24-17/h1-4,6,10-12,16,27H,5,7-9,13H2
InChIKeyRTVNZOATODCSAZ-UHFFFAOYSA-N
XLogP4.06
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.07
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone
CID 139831497
3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile
CID 139831551
3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 22711377
[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)ethyl]piperazin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
CID 91469079
tert-butyl N-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethylsulfonyl]carbamate
CID 22709796
[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone
CID 139831607
2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carbonyl]piperazin-2-yl]-1-pyrrolidin-1-ylethanone
CID 139831564
tert-butyl N-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethylsulfonyl]carbamate
CID 139897866
3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]thiazolo[5,4-c]pyridazine-2-carbonyl)piperazin-2-yl]propanenitrile
CID 22709985
N-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]methyl]cyclopropanecarboxamide
CID 22710411
3-[2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]ethyl]-4H-1,2,4-thiadiazol-5-one
CID 136641850
N-(benzenesulfonyl)-2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetamide
CID 139897879

Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone?
The IUPAC name of [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone (CID 139897712) is [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone.
What is the SMILES notation for [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone?
The canonical SMILES for [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone is O=C(c1cc2ncccc2s1)N1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1CCO.
What is the InChIKey of [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone?
The InChIKey is RTVNZOATODCSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S3/c23-15-4-3-14-10-21(32-19(14)11-15)33(29,30)25-7-8-26(16(13-25)5-9-27)22(28)20-12-17-18(31-20)2-1-6-24-17/h1-4,6,10-12,16,27H,5,7-9,13H2.
What are the key properties of [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone?
[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone has a molecular weight of 522.07 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-thieno[3,2-b]pyridin-2-ylmethanone is sourced from PubChem (CID 139897712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).