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

C13H16ClNO3S — CID 114138901

IUPACcis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)NCCc2ccc(Cl)s2)C1
InChIInChI=1S/C13H16ClNO3S/c14-11-4-3-10(19-11)5-6-15-12(16)8-1-2-9(7-8)13(17)18/h3-4,8-9H,1-2,5-7H2,(H,15,16)(H,17,18)/t8-,9+/m1/s1
InChIKeyNVFAEZPTYHIOJT-BDAKNGLRSA-N
MW301.79 g/mol
LogP2.56
Rot. Bonds5

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

cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114138901) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114138901
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Namecis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)NCCc2ccc(Cl)s2)C1
InChIInChI=1S/C13H16ClNO3S/c14-11-4-3-10(19-11)5-6-15-12(16)8-1-2-9(7-8)13(17)18/h3-4,8-9H,1-2,5-7H2,(H,15,16)(H,17,18)/t8-,9+/m1/s1
InChIKeyNVFAEZPTYHIOJT-BDAKNGLRSA-N
XLogP2.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106032549
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]cyclohexane-1-carboxamide
CID 103809468
3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106039971
(3S)-N-[2-(5-chlorothiophen-2-yl)ethyl]piperidine-3-carboxamide
CID 106047918
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
cis-(1R,3S)-3-[2-(1,3-thiazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 166254916
4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylcyclohexane-1-carboxamide
CID 106047850
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
N-[2-(5-chlorothiophen-2-yl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119296186
5-[2-(cyclopropanecarbonylamino)ethyl]thiophene-2-sulfonyl chloride
CID 24689033
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylamino)propanamide
CID 114140580
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]cyclopentane-1-carboxamide
CID 113266074

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid (CID 114138901) is cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H](C(=O)NCCc2ccc(Cl)s2)C1.
What is the InChIKey of cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is NVFAEZPTYHIOJT-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c14-11-4-3-10(19-11)5-6-15-12(16)8-1-2-9(7-8)13(17)18/h3-4,8-9H,1-2,5-7H2,(H,15,16)(H,17,18)/t8-,9+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 301.79 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114138901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).