5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile

C26H22N4S — CID 53243464

IUPAC5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(Sc3ccccc3)nc3nc4c(c(N)c23)CCCC4)cc1
InChIInChI=1S/C26H22N4S/c1-16-11-13-17(14-12-16)22-20(15-27)26(31-18-7-3-2-4-8-18)30-25-23(22)24(28)19-9-5-6-10-21(19)29-25/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H2,28,29,30)
InChIKeyDZMMRSKOIUTGKS-UHFFFAOYSA-N
MW422.56 g/mol
LogP6.09
Rot. Bonds3

About 5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile

5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile (PubChem CID 53243464) has the molecular formula C26H22N4S and a molecular weight of 422.56 g/mol. Its IUPAC name is 5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile
PubChem CID53243464
Molecular FormulaC26H22N4S
Molecular Weight422.56 g/mol
Exact Mass422.16
IUPAC Name5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(Sc3ccccc3)nc3nc4c(c(N)c23)CCCC4)cc1
InChIInChI=1S/C26H22N4S/c1-16-11-13-17(14-12-16)22-20(15-27)26(31-18-7-3-2-4-8-18)30-25-23(22)24(28)19-9-5-6-10-21(19)29-25/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H2,28,29,30)
InChIKeyDZMMRSKOIUTGKS-UHFFFAOYSA-N
XLogP6.09
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile?
The IUPAC name of 5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile (CID 53243464) is 5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile.
What is the SMILES notation for 5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile?
The canonical SMILES for 5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile is Cc1ccc(-c2c(C#N)c(Sc3ccccc3)nc3nc4c(c(N)c23)CCCC4)cc1.
What is the InChIKey of 5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile?
The InChIKey is DZMMRSKOIUTGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4S/c1-16-11-13-17(14-12-16)22-20(15-27)26(31-18-7-3-2-4-8-18)30-25-23(22)24(28)19-9-5-6-10-21(19)29-25/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H2,28,29,30).
What are the key properties of 5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile?
5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile has a molecular weight of 422.56 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-methylphenyl)-2-phenylsulfanyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile is sourced from PubChem (CID 53243464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).