3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide

C19H16ClN3O2S2 — CID 53250697

IUPAC3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc(Cl)c2)c2c(-c3cc[nH]c3)c(C)sc2n1
InChIInChI=1S/C19H16ClN3O2S2/c1-11-8-16(23-27(24,25)15-5-3-4-14(20)9-15)18-17(13-6-7-21-10-13)12(2)26-19(18)22-11/h3-10,21H,1-2H3,(H,22,23)
InChIKeyLMAMHFASZLDXPX-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.36
Rot. Bonds4

About 3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide

3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 53250697) has the molecular formula C19H16ClN3O2S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID53250697
Molecular FormulaC19H16ClN3O2S2
Molecular Weight417.94 g/mol
Exact Mass417.04
IUPAC Name3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc(Cl)c2)c2c(-c3cc[nH]c3)c(C)sc2n1
InChIInChI=1S/C19H16ClN3O2S2/c1-11-8-16(23-27(24,25)15-5-3-4-14(20)9-15)18-17(13-6-7-21-10-13)12(2)26-19(18)22-11/h3-10,21H,1-2H3,(H,22,23)
InChIKeyLMAMHFASZLDXPX-UHFFFAOYSA-N
XLogP5.36
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 53250394
3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-propan-2-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 70808888
3-chloro-N-[3-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 147080439
3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-pyrrolidin-1-ylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 70808881
3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(2-oxopropyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 148643253
3-chloro-N-[6-methyl-3-(3-methylphenyl)-2-(1,2-oxazol-4-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 70808924
N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 53250243
3-chloro-N-[2-(3-methoxyphenyl)-3,6-dimethylthieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 53250695
3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 70808907
N-[3,6-dimethyl-2-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-4-yl]-3-iodobenzenesulfonamide
CID 70813089
3-chloro-N-(2-methylquinolin-8-yl)benzenesulfonamide
CID 110734194
3-chloro-N-(2-methylphenyl)benzenesulfonamide
CID 26952259

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 53250697) is 3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2cccc(Cl)c2)c2c(-c3cc[nH]c3)c(C)sc2n1.
What is the InChIKey of 3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
The InChIKey is LMAMHFASZLDXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S2/c1-11-8-16(23-27(24,25)15-5-3-4-14(20)9-15)18-17(13-6-7-21-10-13)12(2)26-19(18)22-11/h3-10,21H,1-2H3,(H,22,23).
What are the key properties of 3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide?
3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 417.94 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2,6-dimethyl-3-(1H-pyrrol-3-yl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 53250697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).