1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid

C15H17NO3S2 — CID 83211818

IUPAC1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1cc2sccc2s1
InChIInChI=1S/C15H17NO3S2/c1-15(14(18)19)6-3-2-4-12(15)16-13(17)11-8-10-9(21-11)5-7-20-10/h5,7-8,12H,2-4,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyMCNCUWZAWGJYPC-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.73
Rot. Bonds3

About 1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid

1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 83211818) has the molecular formula C15H17NO3S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID83211818
Molecular FormulaC15H17NO3S2
Molecular Weight323.44 g/mol
Exact Mass323.06
IUPAC Name1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1cc2sccc2s1
InChIInChI=1S/C15H17NO3S2/c1-15(14(18)19)6-3-2-4-12(15)16-13(17)11-8-10-9(21-11)5-7-20-10/h5,7-8,12H,2-4,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyMCNCUWZAWGJYPC-UHFFFAOYSA-N
XLogP3.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid (CID 83211818) is 1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)c1cc2sccc2s1.
What is the InChIKey of 1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is MCNCUWZAWGJYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S2/c1-15(14(18)19)6-3-2-4-12(15)16-13(17)11-8-10-9(21-11)5-7-20-10/h5,7-8,12H,2-4,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid?
1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83211818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).