methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H27N5O3S2 — CID 23858375

IUPACmethyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2sc3nc(N)c(C#N)c(C(C)C)c3c2N)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C28H27N5O3S2/c1-13(2)19-17(12-29)24(31)32-27-21(19)22(30)23(38-27)25(34)33-26-20(28(35)36-3)16-10-9-15(11-18(16)37-26)14-7-5-4-6-8-14/h4-8,13,15H,9-11,30H2,1-3H3,(H2,31,32)(H,33,34)
InChIKeyACBVNBSWKSWKOK-UHFFFAOYSA-N
MW545.69 g/mol
LogP5.83
Rot. Bonds5

About methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23858375) has the molecular formula C28H27N5O3S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23858375
Molecular FormulaC28H27N5O3S2
Molecular Weight545.69 g/mol
Exact Mass545.16
IUPAC Namemethyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2sc3nc(N)c(C#N)c(C(C)C)c3c2N)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C28H27N5O3S2/c1-13(2)19-17(12-29)24(31)32-27-21(19)22(30)23(38-27)25(34)33-26-20(28(35)36-3)16-10-9-15(11-18(16)37-26)14-7-5-4-6-8-14/h4-8,13,15H,9-11,30H2,1-3H3,(H2,31,32)(H,33,34)
InChIKeyACBVNBSWKSWKOK-UHFFFAOYSA-N
XLogP5.83
TPSA144.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-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

methyl 2-[(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23742909
methyl 2-acetamido-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22339816
4-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid
CID 4569952
ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23914243
N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide
CID 23889098
N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 125117831
methyl (6R)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970176
methyl (6S)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970177
methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970183
methyl 2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71668811
ethyl 2-(2-methylpropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095083
3-amino-6-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23832677

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23858375) is methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2sc3nc(N)c(C#N)c(C(C)C)c3c2N)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ACBVNBSWKSWKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S2/c1-13(2)19-17(12-29)24(31)32-27-21(19)22(30)23(38-27)25(34)33-26-20(28(35)36-3)16-10-9-15(11-18(16)37-26)14-7-5-4-6-8-14/h4-8,13,15H,9-11,30H2,1-3H3,(H2,31,32)(H,33,34).
What are the key properties of methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 545.69 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23858375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).