ethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C33H35N3O4S2 — CID 3853930

IUPACethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nc3c(c(-c4ccccc4)c2C#N)C(=O)CC(C)(C)C3)sc2c1CCCCC2
InChIInChI=1S/C33H35N3O4S2/c1-4-40-32(39)28-21-13-9-6-10-14-25(21)42-31(28)36-26(38)15-16-41-30-22(19-34)27(20-11-7-5-8-12-20)29-23(35-30)17-33(2,3)18-24(29)37/h5,7-8,11-12H,4,6,9-10,13-18H2,1-3H3,(H,36,38)
InChIKeyGEFXEXHXXLXIHD-UHFFFAOYSA-N
MW601.79 g/mol
LogP7.40
Rot. Bonds8

About ethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 3853930) has the molecular formula C33H35N3O4S2 and a molecular weight of 601.79 g/mol. Its IUPAC name is ethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID3853930
Molecular FormulaC33H35N3O4S2
Molecular Weight601.79 g/mol
Exact Mass601.21
IUPAC Nameethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nc3c(c(-c4ccccc4)c2C#N)C(=O)CC(C)(C)C3)sc2c1CCCCC2
InChIInChI=1S/C33H35N3O4S2/c1-4-40-32(39)28-21-13-9-6-10-14-25(21)42-31(28)36-26(38)15-16-41-30-22(19-34)27(20-11-7-5-8-12-20)29-23(35-30)17-33(2,3)18-24(29)37/h5,7-8,11-12H,4,6,9-10,13-18H2,1-3H3,(H,36,38)
InChIKeyGEFXEXHXXLXIHD-UHFFFAOYSA-N
XLogP7.40
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 3853930) is ethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2nc3c(c(-c4ccccc4)c2C#N)C(=O)CC(C)(C)C3)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is GEFXEXHXXLXIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4S2/c1-4-40-32(39)28-21-13-9-6-10-14-25(21)42-31(28)36-26(38)15-16-41-30-22(19-34)27(20-11-7-5-8-12-20)29-23(35-30)17-33(2,3)18-24(29)37/h5,7-8,11-12H,4,6,9-10,13-18H2,1-3H3,(H,36,38).
What are the key properties of ethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 601.79 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3853930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).