N-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide

C20H16ClFN2O3S2 — CID 55489812

IUPACN-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1F)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H16ClFN2O3S2/c21-15-6-3-7-16(18(15)22)23-20(25)19-17(9-11-28-19)29(26,27)24-10-8-13-4-1-2-5-14(13)12-24/h1-7,9,11H,8,10,12H2,(H,23,25)
InChIKeyRBVBMGMJIGWXAL-UHFFFAOYSA-N
MW450.94 g/mol
LogP4.54
Rot. Bonds4

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

N-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide (PubChem CID 55489812) has the molecular formula C20H16ClFN2O3S2 and a molecular weight of 450.94 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
PubChem CID55489812
Molecular FormulaC20H16ClFN2O3S2
Molecular Weight450.94 g/mol
Exact Mass450.03
IUPAC NameN-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1F)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H16ClFN2O3S2/c21-15-6-3-7-16(18(15)22)23-20(25)19-17(9-11-28-19)29(26,27)24-10-8-13-4-1-2-5-14(13)12-24/h1-7,9,11H,8,10,12H2,(H,23,25)
InChIKeyRBVBMGMJIGWXAL-UHFFFAOYSA-N
XLogP4.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide (CID 55489812) is N-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide is O=C(Nc1cccc(Cl)c1F)c1sccc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide?
The InChIKey is RBVBMGMJIGWXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3S2/c21-15-6-3-7-16(18(15)22)23-20(25)19-17(9-11-28-19)29(26,27)24-10-8-13-4-1-2-5-14(13)12-24/h1-7,9,11H,8,10,12H2,(H,23,25).
What are the key properties of N-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide?
N-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide has a molecular weight of 450.94 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide is sourced from PubChem (CID 55489812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).