trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

C13H17NO3S — CID 93366725

IUPACtrans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc([C@H](C)NC(=O)[C@H]2C[C@@H]2C(=O)O)c(C)s1
InChIInChI=1S/C13H17NO3S/c1-6-4-9(8(3)18-6)7(2)14-12(15)10-5-11(10)13(16)17/h4,7,10-11H,5H2,1-3H3,(H,14,15)(H,16,17)/t7-,10-,11-/m0/s1
InChIKeyYWWNAHZLTGXCRU-SWPVVBRQSA-N
MW267.35 g/mol
LogP2.26
Rot. Bonds4

About trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 93366725) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID93366725
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nametrans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc([C@H](C)NC(=O)[C@H]2C[C@@H]2C(=O)O)c(C)s1
InChIInChI=1S/C13H17NO3S/c1-6-4-9(8(3)18-6)7(2)14-12(15)10-5-11(10)13(16)17/h4,7,10-11H,5H2,1-3H3,(H,14,15)(H,16,17)/t7-,10-,11-/m0/s1
InChIKeyYWWNAHZLTGXCRU-SWPVVBRQSA-N
XLogP2.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974946
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
2-[1-(2,5-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868401
4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66238560
cis-(1S,2R)-2-[[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125118630
3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119719881
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 43696659
9-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985595
trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124834541
2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119180730
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-oxopiperidine-3-carboxamide
CID 112728851
(2R)-1-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922641

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 93366725) is trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is Cc1cc([C@H](C)NC(=O)[C@H]2C[C@@H]2C(=O)O)c(C)s1.
What is the InChIKey of trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YWWNAHZLTGXCRU-SWPVVBRQSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-6-4-9(8(3)18-6)7(2)14-12(15)10-5-11(10)13(16)17/h4,7,10-11H,5H2,1-3H3,(H,14,15)(H,16,17)/t7-,10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93366725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).