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

C16H19NO3S — CID 104962163

IUPAC(1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)N(Cc1cccs1)C1CC1
InChIInChI=1S/C16H19NO3S/c18-15(13-5-1-2-6-14(13)16(19)20)17(11-7-8-11)10-12-4-3-9-21-12/h1-4,9,11,13-14H,5-8,10H2,(H,19,20)/t13-,14+/m1/s1
InChIKeyXMFZVGDYNDMZHW-KGLIPLIRSA-N
MW305.40 g/mol
LogP2.91
Rot. Bonds5

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

(1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962163) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962163
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)N(Cc1cccs1)C1CC1
InChIInChI=1S/C16H19NO3S/c18-15(13-5-1-2-6-14(13)16(19)20)17(11-7-8-11)10-12-4-3-9-21-12/h1-4,9,11,13-14H,5-8,10H2,(H,19,20)/t13-,14+/m1/s1
InChIKeyXMFZVGDYNDMZHW-KGLIPLIRSA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-N-(thiophen-2-ylmethyl)oxane-4-carboxamide
CID 52571989
N-cyclopropyl-2-(2-fluorophenyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 134004598
2-[carboxymethyl-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]acetic acid
CID 63647136
N-cyclopropyl-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 54870571
3-tert-butyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)urea
CID 113224633
4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992646
2-[methyl(thiophen-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43396486
trans-(1S,2S)-N-cyclopropyl-2-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 95142348
N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134004472
2-[cyclopropyl(thiophen-2-ylmethyl)amino]propanoic acid
CID 61448732
3-amino-N-cyclopropyl-2,2,3-trimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 65269853
2-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975012

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962163) is (1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)N(Cc1cccs1)C1CC1.
What is the InChIKey of (1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XMFZVGDYNDMZHW-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-15(13-5-1-2-6-14(13)16(19)20)17(11-7-8-11)10-12-4-3-9-21-12/h1-4,9,11,13-14H,5-8,10H2,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of (1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).