1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide

C18H18N4O3S2 — CID 71806667

IUPAC1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cn1
InChIInChI=1S/C18H18N4O3S2/c1-21-12-16(10-19-21)27(24,25)20-15-5-4-13-6-7-22(11-14(13)9-15)18(23)17-3-2-8-26-17/h2-5,8-10,12,20H,6-7,11H2,1H3
InChIKeyPQLAIECICZMAPC-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.48
Rot. Bonds4

About 1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide

1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide (PubChem CID 71806667) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide
PubChem CID71806667
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cn1
InChIInChI=1S/C18H18N4O3S2/c1-21-12-16(10-19-21)27(24,25)20-15-5-4-13-6-7-22(11-14(13)9-15)18(23)17-3-2-8-26-17/h2-5,8-10,12,20H,6-7,11H2,1H3
InChIKeyPQLAIECICZMAPC-UHFFFAOYSA-N
XLogP2.48
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Cyclohexanecarboxylic acid [4-(2-methyl-4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-amide
CID 19699114
2-Methyl-N-[4-(2-methyl-4,5-dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-benzamide
CID 44374839
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-isoquinolin-6-ylthiophene-2-carboxamide
CID 164618607
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-thiophen-2-ylphenyl]ethyl]benzamide
CID 176047681
(2R)-N-[4-methyl-3-[[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-thiophen-2-ylphenyl]ethyl]carbamoyl]phenyl]piperidine-2-carboxamide
CID 177378154
US20240360148, Example 193
CID 166490952
3,5-dimethyl-N-(1-(thiophene-2-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl)-1H-pyrazole-4-sulfonamide
CID 45504590
3,5-dimethyl-N-[2-(thiophene-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1H-pyrazole-4-sulfonamide
CID 45581973
1-methyl-N-(1-(thiophene-2-carbonyl)indolin-6-yl)-1H-pyrazole-4-sulfonamide
CID 71806587
1-methyl-N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazole-4-sulfonamide
CID 71806995
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 32607912
N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(2-thienylmethyl)amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide (CID 71806667) is 1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cn1.
What is the InChIKey of 1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide?
The InChIKey is PQLAIECICZMAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-21-12-16(10-19-21)27(24,25)20-15-5-4-13-6-7-22(11-14(13)9-15)18(23)17-3-2-8-26-17/h2-5,8-10,12,20H,6-7,11H2,1H3.
What are the key properties of 1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide?
1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide has a molecular weight of 402.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 71806667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).