propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H24N2O3S — CID 40543383

IUPACpropan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C20H24N2O3S/c1-12(2)25-19(23)17-15-10-9-13(3)11-16(15)26-18(17)22-20(24)21-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H2,21,22,24)/t13-/m0/s1
InChIKeyLGOCFLIAEOGAII-ZDUSSCGKSA-N
MW372.49 g/mol
LogP5.08
Rot. Bonds4

About propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 40543383) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID40543383
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Namepropan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C20H24N2O3S/c1-12(2)25-19(23)17-15-10-9-13(3)11-16(15)26-18(17)22-20(24)21-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H2,21,22,24)/t13-/m0/s1
InChIKeyLGOCFLIAEOGAII-ZDUSSCGKSA-N
XLogP5.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862694
propan-2-yl 6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3439989
propan-2-yl (6R)-6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021521
propan-2-yl 6-methyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3111315
propan-2-yl 6-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3654721
propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1358345
propan-2-yl (6S)-6-methyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1022761
trans-(1S,2S)-2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11878466
methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4302373
propan-2-yl (6S)-2-[(3,5-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1221238
propan-2-yl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4590258
(1R,2R,3R,4R)-3-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712902

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 40543383) is propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CC[C@H](C)C2.
What is the InChIKey of propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LGOCFLIAEOGAII-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-12(2)25-19(23)17-15-10-9-13(3)11-16(15)26-18(17)22-20(24)21-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H2,21,22,24)/t13-/m0/s1.
What are the key properties of propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 40543383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).