(3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H28N2O4S2 — CID 55940174

IUPAC(3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)OCc1ccc(CNC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C25H28N2O4S2/c1-18(2)31-17-20-11-9-19(10-12-20)15-26-25(28)23-14-21-6-3-4-7-22(21)16-27(23)33(29,30)24-8-5-13-32-24/h3-13,18,23H,14-17H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyYWTNQSNMHJFGHD-QHCPKHFHSA-N
MW484.64 g/mol
LogP4.11
Rot. Bonds8

About (3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55940174) has the molecular formula C25H28N2O4S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is (3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55940174
Molecular FormulaC25H28N2O4S2
Molecular Weight484.64 g/mol
Exact Mass484.15
IUPAC Name(3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)OCc1ccc(CNC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C25H28N2O4S2/c1-18(2)31-17-20-11-9-19(10-12-20)15-26-25(28)23-14-21-6-3-4-7-22(21)16-27(23)33(29,30)24-8-5-13-32-24/h3-13,18,23H,14-17H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyYWTNQSNMHJFGHD-QHCPKHFHSA-N
XLogP4.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
CID 3656135
(3S)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55941308
N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3152168
(3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92715872
(3S)-N-(4-methoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1186289
N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112761371
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
(3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934929
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288
(3S)-N-[(4-methoxyphenyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 7399275
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55940174) is (3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)OCc1ccc(CNC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of (3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YWTNQSNMHJFGHD-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-18(2)31-17-20-11-9-19(10-12-20)15-26-25(28)23-14-21-6-3-4-7-22(21)16-27(23)33(29,30)24-8-5-13-32-24/h3-13,18,23H,14-17H2,1-2H3,(H,26,28)/t23-/m0/s1.
What are the key properties of (3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 484.64 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55940174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).