cis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid

C14H19NO3S — CID 97161349

IUPACcis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCc1ccsc1C(=O)N[C@H]1CCCCC[C@H]1C(=O)O
InChIInChI=1S/C14H19NO3S/c1-9-7-8-19-12(9)13(16)15-11-6-4-2-3-5-10(11)14(17)18/h7-8,10-11H,2-6H2,1H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyACCFFFPBVMWRQF-MNOVXSKESA-N
MW281.38 g/mol
LogP2.82
Rot. Bonds3

About cis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid

cis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 97161349) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID97161349
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namecis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCc1ccsc1C(=O)N[C@H]1CCCCC[C@H]1C(=O)O
InChIInChI=1S/C14H19NO3S/c1-9-7-8-19-12(9)13(16)15-11-6-4-2-3-5-10(11)14(17)18/h7-8,10-11H,2-6H2,1H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyACCFFFPBVMWRQF-MNOVXSKESA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-(2-methylcyclohexyl)thiophene-2-carboxamide
CID 25162656
cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 97161410
cis-(1R,2S)-2-[(3-ethylthiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 97031564
N-(2-aminocyclohexyl)-3-methylthiophene-2-carboxamide;hydrochloride
CID 71638238
N-[2-(chloromethyl)cyclohexyl]-3-methylthiophene-2-carboxamide
CID 106366771
3-methyl-N-[2-(piperidin-1-ylmethyl)cyclohexyl]thiophene-2-carboxamide
CID 140519163
trans-(1S,3S)-3-[(3-methylthiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 97318295
N-(2-cyanocyclopentyl)-3-methylthiophene-2-carboxamide
CID 62963070
2-[(3-hydroxy-2-methylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 82809247
3-methyl-N-[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]thiophene-2-carboxamide
CID 95964683
2-[(2-chloro-3-methylbenzoyl)amino]cyclooctane-1-carboxylic acid
CID 120532932
N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]-3-methylsulfanylthiophene-2-carboxamide
CID 97062231

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 97161349) is cis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid is Cc1ccsc1C(=O)N[C@H]1CCCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is ACCFFFPBVMWRQF-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9-7-8-19-12(9)13(16)15-11-6-4-2-3-5-10(11)14(17)18/h7-8,10-11H,2-6H2,1H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
cis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 97161349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).