(1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid

C15H15NO3S2 — CID 166272039

IUPAC(1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc2sc(C(=O)N[C@H]3C=CC[C@H](C(=O)O)C3)cc2s1
InChIInChI=1S/C15H15NO3S2/c1-8-5-11-12(20-8)7-13(21-11)14(17)16-10-4-2-3-9(6-10)15(18)19/h2,4-5,7,9-10H,3,6H2,1H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyQJURMPPUOHLLFO-UWVGGRQHSA-N
MW321.42 g/mol
LogP3.42
Rot. Bonds3

About (1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid

(1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 166272039) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid
PubChem CID166272039
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name(1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc2sc(C(=O)N[C@H]3C=CC[C@H](C(=O)O)C3)cc2s1
InChIInChI=1S/C15H15NO3S2/c1-8-5-11-12(20-8)7-13(21-11)14(17)16-10-4-2-3-9(6-10)15(18)19/h2,4-5,7,9-10H,3,6H2,1H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyQJURMPPUOHLLFO-UWVGGRQHSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid (CID 166272039) is (1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid is Cc1cc2sc(C(=O)N[C@H]3C=CC[C@H](C(=O)O)C3)cc2s1.
What is the InChIKey of (1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QJURMPPUOHLLFO-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-8-5-11-12(20-8)7-13(21-11)14(17)16-10-4-2-3-9(6-10)15(18)19/h2,4-5,7,9-10H,3,6H2,1H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid?
(1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-[(2-methylthieno[3,2-b]thiophene-5-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 166272039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).