4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid

C14H18N2O5S — CID 122087538

IUPAC4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)c1sccc1NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H18N2O5S/c1-21-13(19)11-10(6-7-22-11)16-14(20)15-9-4-2-8(3-5-9)12(17)18/h6-9H,2-5H2,1H3,(H,17,18)(H2,15,16,20)
InChIKeyAWICYBRIKMNSED-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.30
Rot. Bonds4

About 4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122087538) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122087538
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)c1sccc1NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H18N2O5S/c1-21-13(19)11-10(6-7-22-11)16-14(20)15-9-4-2-8(3-5-9)12(17)18/h6-9H,2-5H2,1H3,(H,17,18)(H2,15,16,20)
InChIKeyAWICYBRIKMNSED-UHFFFAOYSA-N
XLogP2.30
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122087538) is 4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid is COC(=O)c1sccc1NC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is AWICYBRIKMNSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-21-13(19)11-10(6-7-22-11)16-14(20)15-9-4-2-8(3-5-9)12(17)18/h6-9H,2-5H2,1H3,(H,17,18)(H2,15,16,20).
What are the key properties of 4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxycarbonylthiophen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122087538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).