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

C14H17NO5S — CID 2933845

IUPAC2-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)c1sccc1NC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C14H17NO5S/c1-20-14(19)11-10(6-7-21-11)15-12(16)8-4-2-3-5-9(8)13(17)18/h6-9H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyBTUCDCVKKNNAFO-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.36
Rot. Bonds4

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

2-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 2933845) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID2933845
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)c1sccc1NC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C14H17NO5S/c1-20-14(19)11-10(6-7-21-11)15-12(16)8-4-2-3-5-9(8)13(17)18/h6-9H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyBTUCDCVKKNNAFO-UHFFFAOYSA-N
XLogP2.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 2933845) is 2-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is COC(=O)c1sccc1NC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BTUCDCVKKNNAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-20-14(19)11-10(6-7-21-11)15-12(16)8-4-2-3-5-9(8)13(17)18/h6-9H,2-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
2-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2933845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).