(1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H21NO3S — CID 103710109

IUPAC(1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)C(NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1cccs1
InChIInChI=1S/C16H21NO3S/c1-10(2)14(13-8-5-9-21-13)17-15(18)11-6-3-4-7-12(11)16(19)20/h3-5,8-12,14H,6-7H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+,14?/m1/s1
InChIKeyFIWMFPSWOQNNHX-RJTITELWSA-N
MW307.41 g/mol
LogP3.23
Rot. Bonds5

About (1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 103710109) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID103710109
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)C(NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1cccs1
InChIInChI=1S/C16H21NO3S/c1-10(2)14(13-8-5-9-21-13)17-15(18)11-6-3-4-7-12(11)16(19)20/h3-5,8-12,14H,6-7H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+,14?/m1/s1
InChIKeyFIWMFPSWOQNNHX-RJTITELWSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962113
4-(methylamino)-N-(2-methyl-1-thiophen-2-ylpropyl)oxolane-3-carboxamide
CID 66265401
(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
1,3-bis(2-methyl-1-thiophen-2-ylpropyl)urea
CID 47023834
(1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93037484
cis-(1S,3R)-3-(1-thiophen-2-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114091689
6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120546
(2R)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]oxolane-2-carboxamide
CID 39968344
6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81404994
(2R)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-5-oxopyrrolidine-2-carboxamide
CID 95281938
(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962593
(1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103881146

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 103710109) is (1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)C(NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1cccs1.
What is the InChIKey of (1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FIWMFPSWOQNNHX-RJTITELWSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10(2)14(13-8-5-9-21-13)17-15(18)11-6-3-4-7-12(11)16(19)20/h3-5,8-12,14H,6-7H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+,14?/m1/s1.
What are the key properties of (1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 103710109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).