(3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H22N2O3S2 — CID 33119829

IUPAC(3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1cccs1
InChIInChI=1S/C18H22N2O3S2/c1-2-25(22,23)20-13-15-7-4-3-6-14(15)12-17(20)18(21)19-10-9-16-8-5-11-24-16/h3-8,11,17H,2,9-10,12-13H2,1H3,(H,19,21)/t17-/m0/s1
InChIKeyQBLFUNKSPKOKMQ-KRWDZBQOSA-N
MW378.52 g/mol
LogP2.18
Rot. Bonds6

About (3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 33119829) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID33119829
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name(3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1cccs1
InChIInChI=1S/C18H22N2O3S2/c1-2-25(22,23)20-13-15-7-4-3-6-14(15)12-17(20)18(21)19-10-9-16-8-5-11-24-16/h3-8,11,17H,2,9-10,12-13H2,1H3,(H,19,21)/t17-/m0/s1
InChIKeyQBLFUNKSPKOKMQ-KRWDZBQOSA-N
XLogP2.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 31700968
2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4802473
2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3948495
(3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934929
methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
CID 3656135
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3927258
(3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99805158
1-(benzenesulfonyl)-N-(2-thiophen-2-ylethyl)piperidine-2-carboxamide
CID 42907960
N-(2-thiophen-2-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119270428
1-(2,3-dihydro-1H-inden-2-yl)-3-(2-thiophen-2-ylethyl)urea
CID 3496710
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46541087
(3R)-2-ethylsulfonyl-N-[3-(phenylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 93276005

Frequently Asked Questions

What is the IUPAC name of (3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 33119829) is (3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1cccs1.
What is the InChIKey of (3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QBLFUNKSPKOKMQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-2-25(22,23)20-13-15-7-4-3-6-14(15)12-17(20)18(21)19-10-9-16-8-5-11-24-16/h3-8,11,17H,2,9-10,12-13H2,1H3,(H,19,21)/t17-/m0/s1.
What are the key properties of (3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 378.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 33119829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).