methyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate

C12H16N2O2S — CID 2330516

IUPACmethyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC2=NCCCCC2)s1
InChIInChI=1S/C12H16N2O2S/c1-16-12(15)9-6-7-11(17-9)14-10-5-3-2-4-8-13-10/h6-7H,2-5,8H2,1H3,(H,13,14)
InChIKeyPIQBKIXQKCQRNL-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.92
Rot. Bonds2

About methyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate

methyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate (PubChem CID 2330516) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate
PubChem CID2330516
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namemethyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC2=NCCCCC2)s1
InChIInChI=1S/C12H16N2O2S/c1-16-12(15)9-6-7-11(17-9)14-10-5-3-2-4-8-13-10/h6-7H,2-5,8H2,1H3,(H,13,14)
InChIKeyPIQBKIXQKCQRNL-UHFFFAOYSA-N
XLogP2.92
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate (CID 2330516) is methyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate is COC(=O)c1ccc(NC2=NCCCCC2)s1.
What is the InChIKey of methyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate?
The InChIKey is PIQBKIXQKCQRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-16-12(15)9-6-7-11(17-9)14-10-5-3-2-4-8-13-10/h6-7H,2-5,8H2,1H3,(H,13,14).
What are the key properties of methyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate?
methyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate has a molecular weight of 252.34 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate is sourced from PubChem (CID 2330516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).