2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone

C18H16Cl2N4O3S2 — CID 160648797

IUPAC2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone
SMILESO=C(O)c1cc2cc(Cl)sc2[nH]1.O=C(c1cc2cc(Cl)sc2[nH]1)N1CCNCC1
InChIInChI=1S/C11H12ClN3OS.C7H4ClNO2S/c12-9-6-7-5-8(14-10(7)17-9)11(16)15-3-1-13-2-4-15;8-5-2-3-1-4(7(10)11)9-6(3)12-5/h5-6,13-14H,1-4H2;1-2,9H,(H,10,11)
InChIKeyRKDJXGOLNSSBRK-UHFFFAOYSA-N
MW471.39 g/mol
LogP4.51
Rot. Bonds2

About 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone

2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone (PubChem CID 160648797) has the molecular formula C18H16Cl2N4O3S2 and a molecular weight of 471.39 g/mol. Its IUPAC name is 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone
PubChem CID160648797
Molecular FormulaC18H16Cl2N4O3S2
Molecular Weight471.39 g/mol
Exact Mass470.00
IUPAC Name2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone
SMILESO=C(O)c1cc2cc(Cl)sc2[nH]1.O=C(c1cc2cc(Cl)sc2[nH]1)N1CCNCC1
InChIInChI=1S/C11H12ClN3OS.C7H4ClNO2S/c12-9-6-7-5-8(14-10(7)17-9)11(16)15-3-1-13-2-4-15;8-5-2-3-1-4(7(10)11)9-6(3)12-5/h5-6,13-14H,1-4H2;1-2,9H,(H,10,11)
InChIKeyRKDJXGOLNSSBRK-UHFFFAOYSA-N
XLogP4.51
TPSA101.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone with MolForge

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Related Compounds

(2,5-dichlorothiophen-3-yl)-piperazin-1-ylmethanone
CID 103629624
1H-indol-2-yl(piperazin-1-yl)methanone;hydrochloride
CID 47003021
(5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone
CID 70937800
3,5-bis(piperazine-1-carbonyl)benzoic acid
CID 90342459
(3-chloro-6-sulfanylidene-1H-pyridin-2-yl)-piperazin-1-ylmethanone
CID 82512043
(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone
CID 107023902
5-(piperazine-1-carbonyl)-1H-pyrrole-2-carboxamide
CID 175890901
4-chloro-6-methyl-5-(piperazine-1-carbonyl)pyridine-2-carbonitrile
CID 170037179
(2-chloro-3-methyl-6H-thieno[2,3-b]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 24740004
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
(2-bromo-6H-thieno[2,3-b]pyrrol-5-yl)-(2-ethylmorpholin-4-yl)methanone
CID 122134424
(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone?
The IUPAC name of 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone (CID 160648797) is 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone.
What is the SMILES notation for 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone?
The canonical SMILES for 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone is O=C(O)c1cc2cc(Cl)sc2[nH]1.O=C(c1cc2cc(Cl)sc2[nH]1)N1CCNCC1.
What is the InChIKey of 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone?
The InChIKey is RKDJXGOLNSSBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS.C7H4ClNO2S/c12-9-6-7-5-8(14-10(7)17-9)11(16)15-3-1-13-2-4-15;8-5-2-3-1-4(7(10)11)9-6(3)12-5/h5-6,13-14H,1-4H2;1-2,9H,(H,10,11).
What are the key properties of 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone?
2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone has a molecular weight of 471.39 g/mol, XLogP of 4.51, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;(2-chloro-6H-thieno[2,3-b]pyrrol-5-yl)-piperazin-1-ylmethanone is sourced from PubChem (CID 160648797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).