3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile

C29H21N5OS — CID 23887480

IUPAC3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)N3c4ccccc4CCc4ccccc43)c(N)c2c1-c1ccccc1
InChIInChI=1S/C29H21N5OS/c30-16-20-23(19-10-2-1-3-11-19)24-25(31)26(36-28(24)33-27(20)32)29(35)34-21-12-6-4-8-17(21)14-15-18-9-5-7-13-22(18)34/h1-13H,14-15,31H2,(H2,32,33)
InChIKeyKPBYOZSQNYMWGH-UHFFFAOYSA-N
MW487.59 g/mol
LogP6.08
Rot. Bonds2

About 3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 23887480) has the molecular formula C29H21N5OS and a molecular weight of 487.59 g/mol. Its IUPAC name is 3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID23887480
Molecular FormulaC29H21N5OS
Molecular Weight487.59 g/mol
Exact Mass487.15
IUPAC Name3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)N3c4ccccc4CCc4ccccc43)c(N)c2c1-c1ccccc1
InChIInChI=1S/C29H21N5OS/c30-16-20-23(19-10-2-1-3-11-19)24-25(31)26(36-28(24)33-27(20)32)29(35)34-21-12-6-4-8-17(21)14-15-18-9-5-7-13-22(18)34/h1-13H,14-15,31H2,(H2,32,33)
InChIKeyKPBYOZSQNYMWGH-UHFFFAOYSA-N
XLogP6.08
TPSA109.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-diamino-2-(azepane-1-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 23744146
3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3117016
3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 1070240
3,6-diamino-N-butan-2-yl-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23830075
4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-phenyloxadiazol-3-ium-5-olate
CID 53296505
3,6-diamino-N-(5-chloro-2-pyridinyl)-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 19059793
3,6-diamino-4-(3-fluorophenyl)-2-(naphthalene-2-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 135393895
3,6-diamino-5-cyano-4-(furan-3-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 11220276
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
ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 23775054
3,6-diamino-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-(4-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 23802457
3,6-diamino-5-cyano-4-(1-methylpyrrol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 11312976

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile (CID 23887480) is 3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile is N#Cc1c(N)nc2sc(C(=O)N3c4ccccc4CCc4ccccc43)c(N)c2c1-c1ccccc1.
What is the InChIKey of 3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is KPBYOZSQNYMWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5OS/c30-16-20-23(19-10-2-1-3-11-19)24-25(31)26(36-28(24)33-27(20)32)29(35)34-21-12-6-4-8-17(21)14-15-18-9-5-7-13-22(18)34/h1-13H,14-15,31H2,(H2,32,33).
What are the key properties of 3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 487.59 g/mol, XLogP of 6.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 23887480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).