ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid

C42H30N10O4S2 — CID 159820924

IUPACethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid
SMILESCCOC(=O)c1cccc(Nc2nc3cc(C4=NN=NC4)ccc3c3sccc23)c1.O=C(O)c1cccc(Nc2nc3cc(C4=NN=NC4)ccc3c3sccc23)c1
InChIInChI=1S/C22H17N5O2S.C20H13N5O2S/c1-2-29-22(28)14-4-3-5-15(10-14)24-21-17-8-9-30-20(17)16-7-6-13(11-18(16)25-21)19-12-23-27-26-19;26-20(27)12-2-1-3-13(8-12)22-19-15-6-7-28-18(15)14-5-4-11(9-16(14)23-19)17-10-21-25-24-17/h3-11H,2,12H2,1H3,(H,24,25);1-9H,10H2,(H,22,23)(H,26,27)
InChIKeyNMFLSRGPUBANCJ-UHFFFAOYSA-N
MW802.90 g/mol
LogP10.60
Rot. Bonds9

About ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid

ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid (PubChem CID 159820924) has the molecular formula C42H30N10O4S2 and a molecular weight of 802.90 g/mol. Its IUPAC name is ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Nameethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid
PubChem CID159820924
Molecular FormulaC42H30N10O4S2
Molecular Weight802.90 g/mol
Exact Mass802.19
IUPAC Nameethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid
SMILESCCOC(=O)c1cccc(Nc2nc3cc(C4=NN=NC4)ccc3c3sccc23)c1.O=C(O)c1cccc(Nc2nc3cc(C4=NN=NC4)ccc3c3sccc23)c1
InChIInChI=1S/C22H17N5O2S.C20H13N5O2S/c1-2-29-22(28)14-4-3-5-15(10-14)24-21-17-8-9-30-20(17)16-7-6-13(11-18(16)25-21)19-12-23-27-26-19;26-20(27)12-2-1-3-13(8-12)22-19-15-6-7-28-18(15)14-5-4-11(9-16(14)23-19)17-10-21-25-24-17/h3-11H,2,12H2,1H3,(H,24,25);1-9H,10H2,(H,22,23)(H,26,27)
InChIKeyNMFLSRGPUBANCJ-UHFFFAOYSA-N
XLogP10.60
TPSA187.60 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.90
LogP ≤ 510.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid
CID 82535045
N'-amino-4-(3-ethoxyanilino)thieno[3,2-c]quinoline-7-carboximidamide
CID 143638450
ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate
CID 23734012
ethyl 4-(3-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192533
3-[(3-ethoxycarbonyl-2-pyridinyl)amino]benzoic acid
CID 43358939
methyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 93214104
ethyl 4-(3-acetylanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2917853
N'-amino-4-(3-formylanilino)thieno[3,2-c]quinoline-7-carboximidamide
CID 143638398
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
ethyl 3-[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate
CID 1402949
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide
CID 136635962

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid?
The IUPAC name of ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid (CID 159820924) is ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid is CCOC(=O)c1cccc(Nc2nc3cc(C4=NN=NC4)ccc3c3sccc23)c1.O=C(O)c1cccc(Nc2nc3cc(C4=NN=NC4)ccc3c3sccc23)c1.
What is the InChIKey of ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid?
The InChIKey is NMFLSRGPUBANCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S.C20H13N5O2S/c1-2-29-22(28)14-4-3-5-15(10-14)24-21-17-8-9-30-20(17)16-7-6-13(11-18(16)25-21)19-12-23-27-26-19;26-20(27)12-2-1-3-13(8-12)22-19-15-6-7-28-18(15)14-5-4-11(9-16(14)23-19)17-10-21-25-24-17/h3-11H,2,12H2,1H3,(H,24,25);1-9H,10H2,(H,22,23)(H,26,27).
What are the key properties of ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid?
ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid has a molecular weight of 802.90 g/mol, XLogP of 10.60, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 159820924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).