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

C26H23N5O3S2 — CID 23742909

IUPACmethyl 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
SMILESCOC(=O)c1c(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4)c3c2N)sc2c1CCCCC2
InChIInChI=1S/C26H23N5O3S2/c1-34-26(33)18-14-10-6-3-7-11-16(14)35-24(18)31-23(32)21-20(28)19-17(13-8-4-2-5-9-13)15(12-27)22(29)30-25(19)36-21/h2,4-5,8-9H,3,6-7,10-11,28H2,1H3,(H2,29,30)(H,31,32)
InChIKeyPWUGNKCMEMGJDE-UHFFFAOYSA-N
MW517.64 g/mol
LogP5.37
Rot. Bonds4

About 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

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 (PubChem CID 23742909) has the molecular formula C26H23N5O3S2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID23742909
Molecular FormulaC26H23N5O3S2
Molecular Weight517.64 g/mol
Exact Mass517.12
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4)c3c2N)sc2c1CCCCC2
InChIInChI=1S/C26H23N5O3S2/c1-34-26(33)18-14-10-6-3-7-11-16(14)35-24(18)31-23(32)21-20(28)19-17(13-8-4-2-5-9-13)15(12-27)22(29)30-25(19)36-21/h2,4-5,8-9H,3,6-7,10-11,28H2,1H3,(H2,29,30)(H,31,32)
InChIKeyPWUGNKCMEMGJDE-UHFFFAOYSA-N
XLogP5.37
TPSA144.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23970118
methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833228
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
3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3129592
3,6-diamino-N-(5-chloro-2-pyridinyl)-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 19059793
3,6-diamino-5-cyano-N,4-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23733033
3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 1070240
3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3117016
3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 23744146
3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 6618684
3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23830110
methyl 2-[(4-cyanobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4172978

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4)c3c2N)sc2c1CCCCC2.
What is the InChIKey of 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?
The InChIKey is PWUGNKCMEMGJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S2/c1-34-26(33)18-14-10-6-3-7-11-16(14)35-24(18)31-23(32)21-20(28)19-17(13-8-4-2-5-9-13)15(12-27)22(29)30-25(19)36-21/h2,4-5,8-9H,3,6-7,10-11,28H2,1H3,(H2,29,30)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 517.64 g/mol, XLogP of 5.37, 4 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-phenylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23742909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).