4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide

C19H18N2O3S3 — CID 6503837

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)cs1
InChIInChI=1S/C19H18N2O3S3/c22-19(20-11-16-6-3-9-25-16)18-10-17(13-26-18)27(23,24)21-8-7-14-4-1-2-5-15(14)12-21/h1-6,9-10,13H,7-8,11-12H2,(H,20,22)
InChIKeyJCGHZJNLZDDQDH-UHFFFAOYSA-N
MW418.57 g/mol
LogP3.49
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 6503837) has the molecular formula C19H18N2O3S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
PubChem CID6503837
Molecular FormulaC19H18N2O3S3
Molecular Weight418.57 g/mol
Exact Mass418.05
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)cs1
InChIInChI=1S/C19H18N2O3S3/c22-19(20-11-16-6-3-9-25-16)18-10-17(13-26-18)27(23,24)21-8-7-14-4-1-2-5-15(14)12-21/h1-6,9-10,13H,7-8,11-12H2,(H,20,22)
InChIKeyJCGHZJNLZDDQDH-UHFFFAOYSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868
N-cyclopentyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 6503835
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 6503814
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide
CID 6503829
N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 31701157
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 17443470
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 55344689
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 17447413
5-methyl-4-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 6502784
2-[[4-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carbonyl]amino]acetic acid
CID 171355035
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 46589963
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (CID 6503837) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is O=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)cs1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is JCGHZJNLZDDQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S3/c22-19(20-11-16-6-3-9-25-16)18-10-17(13-26-18)27(23,24)21-8-7-14-4-1-2-5-15(14)12-21/h1-6,9-10,13H,7-8,11-12H2,(H,20,22).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 418.57 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 6503837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).