1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C12H15NO3S — CID 62095422

IUPAC1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(C)NC(=O)C2(C(=O)O)CC2)s1
InChIInChI=1S/C12H15NO3S/c1-7-3-4-9(17-7)8(2)13-10(14)12(5-6-12)11(15)16/h3-4,8H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyVACZMNQVEXHPBC-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.10
Rot. Bonds4

About 1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62095422) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62095422
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(C)NC(=O)C2(C(=O)O)CC2)s1
InChIInChI=1S/C12H15NO3S/c1-7-3-4-9(17-7)8(2)13-10(14)12(5-6-12)11(15)16/h3-4,8H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyVACZMNQVEXHPBC-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
(2S)-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 54953706
cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114092124
1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62095918
4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
CID 61473130
2-[cyclopropylmethyl-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]amino]acetic acid
CID 61475859
(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 61475694
3-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 66033016
2-cyclopropyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 61475527
3-[1-(5-methylthiophen-2-yl)ethylamino]-N-propan-2-ylpropanamide
CID 55098145
N-[1-(5-methylthiophen-2-yl)ethyl]piperidine-1-carboxamide
CID 113226653

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 62095422) is 1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1ccc(C(C)NC(=O)C2(C(=O)O)CC2)s1.
What is the InChIKey of 1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is VACZMNQVEXHPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-7-3-4-9(17-7)8(2)13-10(14)12(5-6-12)11(15)16/h3-4,8H,5-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 253.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62095422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).