N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide

C30H28N2O2S — CID 42852946

IUPACN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
SMILESCc1ccccc1CN(C(=O)c1cccs1)c1ccc(CC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C30H28N2O2S/c1-22-7-2-3-9-25(22)21-32(30(34)28-11-6-18-35-28)27-14-12-23(13-15-27)19-29(33)31-17-16-24-8-4-5-10-26(24)20-31/h2-15,18H,16-17,19-21H2,1H3
InChIKeyYRZLNCCKQDSITG-UHFFFAOYSA-N
MW480.63 g/mol
LogP6.03
Rot. Bonds6

About N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide

N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide (PubChem CID 42852946) has the molecular formula C30H28N2O2S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
PubChem CID42852946
Molecular FormulaC30H28N2O2S
Molecular Weight480.63 g/mol
Exact Mass480.19
IUPAC NameN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
SMILESCc1ccccc1CN(C(=O)c1cccs1)c1ccc(CC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C30H28N2O2S/c1-22-7-2-3-9-25(22)21-32(30(34)28-11-6-18-35-28)27-14-12-23(13-15-27)19-29(33)31-17-16-24-8-4-5-10-26(24)20-31/h2-15,18H,16-17,19-21H2,1H3
InChIKeyYRZLNCCKQDSITG-UHFFFAOYSA-N
XLogP6.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
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CID 46052660
N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
CID 46045961
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CID 90895697
N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]thiophene-2-carboxamide
CID 46046577
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CID 46046668
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CID 46046309
N-[4-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
CID 42852782
N-[(2-methylphenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]thiophene-2-carboxamide
CID 93329370
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107020839
N-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 155102286
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide (CID 42852946) is N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide is Cc1ccccc1CN(C(=O)c1cccs1)c1ccc(CC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is YRZLNCCKQDSITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O2S/c1-22-7-2-3-9-25(22)21-32(30(34)28-11-6-18-35-28)27-14-12-23(13-15-27)19-29(33)31-17-16-24-8-4-5-10-26(24)20-31/h2-15,18H,16-17,19-21H2,1H3.
What are the key properties of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide?
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 42852946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).