cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid

C14H19NO3S — CID 114092124

IUPACcis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCc1ccc(C(C)NC(=O)[C@@H]2CC[C@H](C(=O)O)C2)s1
InChIInChI=1S/C14H19NO3S/c1-8-3-6-12(19-8)9(2)15-13(16)10-4-5-11(7-10)14(17)18/h3,6,9-11H,4-5,7H2,1-2H3,(H,15,16)(H,17,18)/t9?,10-,11+/m1/s1
InChIKeyDBSPEHHQVHJNOM-ZOCYIJKUSA-N
MW281.38 g/mol
LogP2.73
Rot. Bonds4

About cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114092124) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114092124
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namecis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCc1ccc(C(C)NC(=O)[C@@H]2CC[C@H](C(=O)O)C2)s1
InChIInChI=1S/C14H19NO3S/c1-8-3-6-12(19-8)9(2)15-13(16)10-4-5-11(7-10)14(17)18/h3,6,9-11H,4-5,7H2,1-2H3,(H,15,16)(H,17,18)/t9?,10-,11+/m1/s1
InChIKeyDBSPEHHQVHJNOM-ZOCYIJKUSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 66033016
cis-(1S,3R)-3-(1-thiophen-2-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114091689
4-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783143
2-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106744116
(3S)-N-[1-(5-methylthiophen-2-yl)ethyl]piperidine-3-carboxamide
CID 81140632
(3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81126163
3-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]piperidine-2-carboxamide
CID 107068069
N-[1-(5-methylthiophen-2-yl)ethyl]piperidine-2-carboxamide
CID 54953950
3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782082
1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62095422
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
cis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124552970

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid (CID 114092124) is cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid is Cc1ccc(C(C)NC(=O)[C@@H]2CC[C@H](C(=O)O)C2)s1.
What is the InChIKey of cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is DBSPEHHQVHJNOM-ZOCYIJKUSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-8-3-6-12(19-8)9(2)15-13(16)10-4-5-11(7-10)14(17)18/h3,6,9-11H,4-5,7H2,1-2H3,(H,15,16)(H,17,18)/t9?,10-,11+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114092124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).