1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid

C13H18N2O3S — CID 113312589

IUPAC1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CNC(=O)NCC2(C(=O)O)CC2)sc1C
InChIInChI=1S/C13H18N2O3S/c1-8-5-10(19-9(8)2)6-14-12(18)15-7-13(3-4-13)11(16)17/h5H,3-4,6-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyKBRIFRPBLACUTR-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.03
Rot. Bonds5

About 1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 113312589) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID113312589
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CNC(=O)NCC2(C(=O)O)CC2)sc1C
InChIInChI=1S/C13H18N2O3S/c1-8-5-10(19-9(8)2)6-14-12(18)15-7-13(3-4-13)11(16)17/h5H,3-4,6-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyKBRIFRPBLACUTR-UHFFFAOYSA-N
XLogP2.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66166580
1-[[(5-methylpyrazin-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451594
1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 65245197
2-chloro-N-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]propanamide
CID 65245641
1-[[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436856
3-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 65245992
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-thiomorpholin-4-ylpropanamide
CID 166190895
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-2-(methylamino)propanamide
CID 65241720
2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570047
(2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945358
1-[(2-acetamidoethylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451265
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 77061712

Frequently Asked Questions

What is the IUPAC name of 1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid (CID 113312589) is 1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid is Cc1cc(CNC(=O)NCC2(C(=O)O)CC2)sc1C.
What is the InChIKey of 1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KBRIFRPBLACUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-5-10(19-9(8)2)6-14-12(18)15-7-13(3-4-13)11(16)17/h5H,3-4,6-7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113312589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).