ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate

C35H36N4O4S2 — CID 99653134

IUPACethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc3c(c(-c4ccc(OC)cc4)c2C#N)C[C@H](C(C)(C)C)CC3)OC(N)=C(C#N)[C@H]1c1cccs1
InChIInChI=1S/C35H36N4O4S2/c1-6-42-34(40)31-27(43-32(38)24(17-36)30(31)28-8-7-15-44-28)19-45-33-25(18-37)29(20-9-12-22(41-5)13-10-20)23-16-21(35(2,3)4)11-14-26(23)39-33/h7-10,12-13,15,21,30H,6,11,14,16,19,38H2,1-5H3/t21-,30+/m1/s1
InChIKeyAZHVWPFKQBNSIF-DFXYEROKSA-N
MW640.83 g/mol
LogP7.26
Rot. Bonds8

About ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate

ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate (PubChem CID 99653134) has the molecular formula C35H36N4O4S2 and a molecular weight of 640.83 g/mol. Its IUPAC name is ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate
PubChem CID99653134
Molecular FormulaC35H36N4O4S2
Molecular Weight640.83 g/mol
Exact Mass640.22
IUPAC Nameethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc3c(c(-c4ccc(OC)cc4)c2C#N)C[C@H](C(C)(C)C)CC3)OC(N)=C(C#N)[C@H]1c1cccs1
InChIInChI=1S/C35H36N4O4S2/c1-6-42-34(40)31-27(43-32(38)24(17-36)30(31)28-8-7-15-44-28)19-45-33-25(18-37)29(20-9-12-22(41-5)13-10-20)23-16-21(35(2,3)4)11-14-26(23)39-33/h7-10,12-13,15,21,30H,6,11,14,16,19,38H2,1-5H3/t21-,30+/m1/s1
InChIKeyAZHVWPFKQBNSIF-DFXYEROKSA-N
XLogP7.26
TPSA131.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_F(3)', 'substructure': 'N/A'}

Analyze ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate 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

ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 3154897
ethyl 6-amino-2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 6615819
ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 3457954
ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 754388
(6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1005255
ethanol;ethyl 6-amino-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate
CID 90484610
2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 3969836
ethyl (4R)-6-amino-5-cyano-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 1238355
ethyl (4R)-6-amino-4-(2-chlorophenyl)-5-cyano-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanylmethyl]-4H-pyran-3-carboxylate
CID 1243848
ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 1005329
ethyl (4S)-6-amino-2-[(6-amino-3,5-dicyano-4-thiophen-2-ylpyridin-1-ium-2-yl)sulfanylmethyl]-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 7034350

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate (CID 99653134) is ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CSc2nc3c(c(-c4ccc(OC)cc4)c2C#N)C[C@H](C(C)(C)C)CC3)OC(N)=C(C#N)[C@H]1c1cccs1.
What is the InChIKey of ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The InChIKey is AZHVWPFKQBNSIF-DFXYEROKSA-N. The full InChI is InChI=1S/C35H36N4O4S2/c1-6-42-34(40)31-27(43-32(38)24(17-36)30(31)28-8-7-15-44-28)19-45-33-25(18-37)29(20-9-12-22(41-5)13-10-20)23-16-21(35(2,3)4)11-14-26(23)39-33/h7-10,12-13,15,21,30H,6,11,14,16,19,38H2,1-5H3/t21-,30+/m1/s1.
What are the key properties of ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate has a molecular weight of 640.83 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 99653134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).