4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide

C16H21N3O4S3 — CID 56578616

IUPAC4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1cc(S(N)(=O)=O)ccc1NCCN1CCc2sccc2C1
InChIInChI=1S/C16H21N3O4S3/c1-25(20,21)16-10-13(26(17,22)23)2-3-14(16)18-6-8-19-7-4-15-12(11-19)5-9-24-15/h2-3,5,9-10,18H,4,6-8,11H2,1H3,(H2,17,22,23)
InChIKeyUJZAJTAJHJUOIT-UHFFFAOYSA-N
MW415.56 g/mol
LogP1.27
Rot. Bonds6

About 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide

4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide (PubChem CID 56578616) has the molecular formula C16H21N3O4S3 and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide
PubChem CID56578616
Molecular FormulaC16H21N3O4S3
Molecular Weight415.56 g/mol
Exact Mass415.07
IUPAC Name4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1cc(S(N)(=O)=O)ccc1NCCN1CCc2sccc2C1
InChIInChI=1S/C16H21N3O4S3/c1-25(20,21)16-10-13(26(17,22)23)2-3-14(16)18-6-8-19-7-4-15-12(11-19)5-9-24-15/h2-3,5,9-10,18H,4,6-8,11H2,1H3,(H2,17,22,23)
InChIKeyUJZAJTAJHJUOIT-UHFFFAOYSA-N
XLogP1.27
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133404846
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
CID 46690281
4-[2-[(4-methylphenyl)sulfonylamino]ethylamino]-3-methylsulfonylbenzenesulfonamide
CID 56563872
4-bromo-5-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-2-methylpyridazin-3-one
CID 133303744
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-ethylpropan-1-amine
CID 61386149
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 47139831
5-(2,2-dimethylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 176622093
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614940
5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methylpentan-1-amine
CID 62437630
N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butyl]quinoline-7-sulfonamide
CID 57393877
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide;dihydrochloride
CID 119862338
5-chloro-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]thiophene-2-sulfonamide
CID 60568052

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide (CID 56578616) is 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1cc(S(N)(=O)=O)ccc1NCCN1CCc2sccc2C1.
What is the InChIKey of 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is UJZAJTAJHJUOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S3/c1-25(20,21)16-10-13(26(17,22)23)2-3-14(16)18-6-8-19-7-4-15-12(11-19)5-9-24-15/h2-3,5,9-10,18H,4,6-8,11H2,1H3,(H2,17,22,23).
What are the key properties of 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide?
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethylamino]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 56578616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).