ethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate

C19H17N3O3S2 — CID 2998381

IUPACethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCc2ccco2)c(-c2nc3ccccc3s2)c1N
InChIInChI=1S/C19H17N3O3S2/c1-2-24-19(23)16-15(20)14(17(27-16)21-10-11-6-5-9-25-11)18-22-12-7-3-4-8-13(12)26-18/h3-9,21H,2,10,20H2,1H3
InChIKeyVQKNFXCTPFOWDD-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.99
Rot. Bonds6

About ethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate

ethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate (PubChem CID 2998381) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is ethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate
PubChem CID2998381
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Nameethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCc2ccco2)c(-c2nc3ccccc3s2)c1N
InChIInChI=1S/C19H17N3O3S2/c1-2-24-19(23)16-15(20)14(17(27-16)21-10-11-6-5-9-25-11)18-22-12-7-3-4-8-13(12)26-18/h3-9,21H,2,10,20H2,1H3
InChIKeyVQKNFXCTPFOWDD-UHFFFAOYSA-N
XLogP4.99
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)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 ethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate (CID 2998381) is ethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NCc2ccco2)c(-c2nc3ccccc3s2)c1N.
What is the InChIKey of ethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate?
The InChIKey is VQKNFXCTPFOWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-2-24-19(23)16-15(20)14(17(27-16)21-10-11-6-5-9-25-11)18-22-12-7-3-4-8-13(12)26-18/h3-9,21H,2,10,20H2,1H3.
What are the key properties of ethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate?
ethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate has a molecular weight of 399.50 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(1,3-benzothiazol-2-yl)-5-(furan-2-ylmethylamino)thiophene-2-carboxylate is sourced from PubChem (CID 2998381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).