3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide

C18H18N4O3S2 — CID 32607912

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCn1cc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cn1
InChIInChI=1S/C18H18N4O3S2/c1-21-12-15(10-19-21)20-18(23)17-16(7-9-26-17)27(24,25)22-8-6-13-4-2-3-5-14(13)11-22/h2-5,7,9-10,12H,6,8,11H2,1H3,(H,20,23)
InChIKeyNIHIGOQZEXBHBN-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.48
Rot. Bonds4

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

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 32607912) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
PubChem CID32607912
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCn1cc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cn1
InChIInChI=1S/C18H18N4O3S2/c1-21-12-15(10-19-21)20-18(23)17-16(7-9-26-17)27(24,25)22-8-6-13-4-2-3-5-14(13)11-22/h2-5,7,9-10,12H,6,8,11H2,1H3,(H,20,23)
InChIKeyNIHIGOQZEXBHBN-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

1-methyl-N-(2-(thiophene-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazole-4-sulfonamide
CID 71806667
4-ethyl-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-5-methylthiophene-3-carboxamide
CID 2970845
(3R,5S)-N-{1-[(4-fluorophenyl)methyl]pyrazol-4-yl}-2-methyl-1,1-dioxo-5-(thiophen-2-yl)-1lambda,2,6-thiadiazinane-3-carboxamide
CID 16670781
N-[1-(4-Fluorobenzyl)-1H-pyrazol-4-YL]-2-methyl-5-(2-thienyl)-2H-1,2,6-thiadiazine-3-carboxamide 1,1-dioxide
CID 22515344
4-({methyl[(3-methyl-2-thienyl)methyl]amino}methyl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide
CID 50974629
2-fluoro-N-(1-{2-oxo-2-[4-(2-thienylcarbonyl)-1-piperazinyl]ethyl}-1H-pyrazol-4-yl)benzamide
CID 26321089
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiophene-2-carboxamide
CID 35277664
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methylthiophene-2-carboxamide
CID 35277682
3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 39853202
N-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)thiophene-2-carboxamide
CID 53564235
N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-5-(2-fluorophenyl)thiophene-2-carboxamide
CID 55836301
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide
CID 56149261

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide (CID 32607912) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide is Cn1cc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cn1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is NIHIGOQZEXBHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-21-12-15(10-19-21)20-18(23)17-16(7-9-26-17)27(24,25)22-8-6-13-4-2-3-5-14(13)11-22/h2-5,7,9-10,12H,6,8,11H2,1H3,(H,20,23).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide 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 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 32607912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).