ethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate

C33H24ClN3O3S2 — CID 3165825

IUPACethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2c1N
InChIInChI=1S/C33H24ClN3O3S2/c1-2-40-33(39)27-24(19-9-5-3-6-10-19)18-41-31(27)37-30(38)29-28(35)26-23(20-13-15-22(34)16-14-20)17-25(36-32(26)42-29)21-11-7-4-8-12-21/h3-18H,2,35H2,1H3,(H,37,38)
InChIKeyRWODXTLCRFFWPK-UHFFFAOYSA-N
MW610.16 g/mol
LogP9.02
Rot. Bonds7

About ethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 3165825) has the molecular formula C33H24ClN3O3S2 and a molecular weight of 610.16 g/mol. Its IUPAC name is ethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID3165825
Molecular FormulaC33H24ClN3O3S2
Molecular Weight610.16 g/mol
Exact Mass609.09
IUPAC Nameethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2c1N
InChIInChI=1S/C33H24ClN3O3S2/c1-2-40-33(39)27-24(19-9-5-3-6-10-19)18-41-31(27)37-30(38)29-28(35)26-23(20-13-15-22(34)16-14-20)17-25(36-32(26)42-29)21-11-7-4-8-12-21/h3-18H,2,35H2,1H3,(H,37,38)
InChIKeyRWODXTLCRFFWPK-UHFFFAOYSA-N
XLogP9.02
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.16
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 23774774
ethyl 3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 15681722
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
3-amino-N-(3-chlorophenyl)-6-(4-chlorophenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3125157
ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 2359102
3-amino-4,6-bis(4-chlorophenyl)-N-(2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3132346
3-amino-N-(2,5-dichlorophenyl)-6-(4-methoxyphenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3129336
3-amino-N-(5-chloro-2-methylphenyl)-4,6-bis(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3134250
3-amino-N-(2-ethylphenyl)-6-(4-methylphenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3165582
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
3-amino-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23998031
3-amino-4-(4-chlorophenyl)-6-(4-methylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3133451

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate (CID 3165825) is ethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2c1N.
What is the InChIKey of ethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is RWODXTLCRFFWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClN3O3S2/c1-2-40-33(39)27-24(19-9-5-3-6-10-19)18-41-31(27)37-30(38)29-28(35)26-23(20-13-15-22(34)16-14-20)17-25(36-32(26)42-29)21-11-7-4-8-12-21/h3-18H,2,35H2,1H3,(H,37,38).
What are the key properties of ethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 610.16 g/mol, XLogP of 9.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-amino-4-(4-chlorophenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3165825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).