4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid

C16H19NO3S — CID 79214122

IUPAC4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C2CSc3ccccc32)CC1
InChIInChI=1S/C16H19NO3S/c18-15(13-9-21-14-4-2-1-3-12(13)14)17-11-7-5-10(6-8-11)16(19)20/h1-4,10-11,13H,5-9H2,(H,17,18)(H,19,20)
InChIKeyGSGBKMIZVJFVEG-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.64
Rot. Bonds3

About 4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid

4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 79214122) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID79214122
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C2CSc3ccccc32)CC1
InChIInChI=1S/C16H19NO3S/c18-15(13-9-21-14-4-2-1-3-12(13)14)17-11-7-5-10(6-8-11)16(19)20/h1-4,10-11,13H,5-9H2,(H,17,18)(H,19,20)
InChIKeyGSGBKMIZVJFVEG-UHFFFAOYSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid
CID 66397056
N-(2-hydroxycyclohexyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213384
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
N-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211900
4-(2,3-dihydro-1H-indene-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 119229646
cyclopropyl(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 105107396
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 71983627
4-[(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229415
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
(3S)-N-[(6S)-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 95771455
cis-(1R,3S)-3-(2,3-dihydro-1H-indene-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 120679080

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid (CID 79214122) is 4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)C2CSc3ccccc32)CC1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is GSGBKMIZVJFVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-15(13-9-21-14-4-2-1-3-12(13)14)17-11-7-5-10(6-8-11)16(19)20/h1-4,10-11,13H,5-9H2,(H,17,18)(H,19,20).
What are the key properties of 4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid?
4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79214122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).