(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C27H28N2O3S — CID 129419509

IUPAC(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)N[C@H]2CCCc3ccccc32)[C@H]1c1cccs1
InChIInChI=1S/C27H28N2O3S/c1-32-16-15-29-25(23-14-7-17-33-23)24(20-11-4-5-12-21(20)27(29)31)26(30)28-22-13-6-9-18-8-2-3-10-19(18)22/h2-5,7-8,10-12,14,17,22,24-25H,6,9,13,15-16H2,1H3,(H,28,30)/t22-,24-,25+/m0/s1
InChIKeyUUVGYSVKTOOLAO-ZKMPZPQNSA-N
MW460.60 g/mol
LogP4.87
Rot. Bonds6

About (3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 129419509) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is (3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID129419509
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2[C@H](C(=O)N[C@H]2CCCc3ccccc32)[C@H]1c1cccs1
InChIInChI=1S/C27H28N2O3S/c1-32-16-15-29-25(23-14-7-17-33-23)24(20-11-4-5-12-21(20)27(29)31)26(30)28-22-13-6-9-18-8-2-3-10-19(18)22/h2-5,7-8,10-12,14,17,22,24-25H,6,9,13,15-16H2,1H3,(H,28,30)/t22-,24-,25+/m0/s1
InChIKeyUUVGYSVKTOOLAO-ZKMPZPQNSA-N
XLogP4.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549180
2-(2-methoxyethyl)-1-oxo-N-(3-propan-2-yloxypropyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549119
N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549164
N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67368166
2-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549066
(3S,4S)-2-(2-methoxyethyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98471017
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 87373724
2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67366616
N-(2,3-dimethylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549228
2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22549068
(3S,4S)-N-[(1R,2R)-2-methylcyclohexyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 129419456
(3R,4S)-N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92686561

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 129419509) is (3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2[C@H](C(=O)N[C@H]2CCCc3ccccc32)[C@H]1c1cccs1.
What is the InChIKey of (3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is UUVGYSVKTOOLAO-ZKMPZPQNSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-32-16-15-29-25(23-14-7-17-33-23)24(20-11-4-5-12-21(20)27(29)31)26(30)28-22-13-6-9-18-8-2-3-10-19(18)22/h2-5,7-8,10-12,14,17,22,24-25H,6,9,13,15-16H2,1H3,(H,28,30)/t22-,24-,25+/m0/s1.
What are the key properties of (3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 129419509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).