5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine

C23H38N2O4S — CID 173253549

IUPAC5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.CCCCOC(=O)Nc1sc(C(=O)O)cc1C
InChIInChI=1S/C12H23N.C11H15NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-4-5-16-11(15)12-9-7(2)6-8(17-9)10(13)14/h11-13H,1-10H2;6H,3-5H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyJGVHUYXDZHEJIQ-UHFFFAOYSA-N
MW438.63 g/mol
LogP6.34
Rot. Bonds7

About 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine

5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine (PubChem CID 173253549) has the molecular formula C23H38N2O4S and a molecular weight of 438.63 g/mol. Its IUPAC name is 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine.

Molecular Properties

Compound Name5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine
PubChem CID173253549
Molecular FormulaC23H38N2O4S
Molecular Weight438.63 g/mol
Exact Mass438.26
IUPAC Name5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.CCCCOC(=O)Nc1sc(C(=O)O)cc1C
InChIInChI=1S/C12H23N.C11H15NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-4-5-16-11(15)12-9-7(2)6-8(17-9)10(13)14/h11-13H,1-10H2;6H,3-5H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyJGVHUYXDZHEJIQ-UHFFFAOYSA-N
XLogP6.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-methyl-5-(propan-2-ylamino)thiophene-2-carboxylate
CID 59222277
2-(Oxaloamino)-5-[(propoxycarbonylamino)methyl]thiophene-3-carboxylic acid
CID 69737984
5-[(2-Ethylhexoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid
CID 69738307
5-[(Ethoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid
CID 69739571
5-[(2,2-Dimethylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid
CID 69739923
5-[(Octoxycarbonylamino)methyl]-2-(oxan-2-ylamino)thiophene-3-carboxylic acid
CID 69765632
2-(Oxan-2-ylamino)-5-[(phenylcarbamoylamino)methyl]thiophene-3-carboxylic acid
CID 69766250
5-[(2-Methylpropoxycarbonylamino)methyl]-2-(oxan-2-ylamino)thiophene-3-carboxylic acid
CID 69767606
5-(Butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid
CID 70087074
5-[(2-Methylpropoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid
CID 70116302
5-[(Octoxycarbonylamino)methyl]-2-(oxaloamino)thiophene-3-carboxylic acid
CID 70118432
2-(Oxan-2-ylamino)-5-(phenylmethoxycarbonylaminomethyl)thiophene-3-carboxylic acid
CID 70162461

Frequently Asked Questions

What is the IUPAC name of 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine?
The IUPAC name of 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine (CID 173253549) is 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine.
What is the SMILES notation for 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine?
The canonical SMILES for 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine is C1CCC(NC2CCCCC2)CC1.CCCCOC(=O)Nc1sc(C(=O)O)cc1C.
What is the InChIKey of 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine?
The InChIKey is JGVHUYXDZHEJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C11H15NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-4-5-16-11(15)12-9-7(2)6-8(17-9)10(13)14/h11-13H,1-10H2;6H,3-5H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine?
5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine has a molecular weight of 438.63 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid;N-cyclohexylcyclohexanamine is sourced from PubChem (CID 173253549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).