N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline

C44H27N7S — CID 168765883

IUPACN-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline
SMILESc1ccc2c(c1)sc1ncnc(-c3ccc(N(c4ccc(-c5cnc6cnccc6c5)cc4)c4ccc(-c5cnc6cnccc6c5)cc4)cc3)c12
InChIInChI=1S/C44H27N7S/c1-2-4-41-38(3-1)42-43(49-27-50-44(42)52-41)30-9-15-37(16-10-30)51(35-11-5-28(6-12-35)33-21-31-17-19-45-25-39(31)47-23-33)36-13-7-29(8-14-36)34-22-32-18-20-46-26-40(32)48-24-34/h1-27H
InChIKeyYTFTYEBZCGRZSU-UHFFFAOYSA-N
MW685.82 g/mol
LogP11.20
Rot. Bonds6

About N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline

N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline (PubChem CID 168765883) has the molecular formula C44H27N7S and a molecular weight of 685.82 g/mol. Its IUPAC name is N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline.

Molecular Properties

Compound NameN-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline
PubChem CID168765883
Molecular FormulaC44H27N7S
Molecular Weight685.82 g/mol
Exact Mass685.20
IUPAC NameN-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline
SMILESc1ccc2c(c1)sc1ncnc(-c3ccc(N(c4ccc(-c5cnc6cnccc6c5)cc4)c4ccc(-c5cnc6cnccc6c5)cc4)cc3)c12
InChIInChI=1S/C44H27N7S/c1-2-4-41-38(3-1)42-43(49-27-50-44(42)52-41)30-9-15-37(16-10-30)51(35-11-5-28(6-12-35)33-21-31-17-19-45-25-39(31)47-23-33)36-13-7-29(8-14-36)34-22-32-18-20-46-26-40(32)48-24-34/h1-27H
InChIKeyYTFTYEBZCGRZSU-UHFFFAOYSA-N
XLogP11.20
TPSA80.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.82
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline 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

N-[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline
CID 168765357
3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline
CID 129134354
N,N-bis(4-pyridin-4-ylphenyl)dibenzothiophen-2-amine
CID 169061390
N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine
CID 170404964
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline
CID 168765679
1-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 171757058
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-amine
CID 166860748
N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline
CID 168765554
N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-6-amine
CID 166860561
N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-6-amine
CID 166860696
N-[4-([1]benzothiolo[3,2-c]pyridin-7-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166860803

Frequently Asked Questions

What is the IUPAC name of N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline?
The IUPAC name of N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline (CID 168765883) is N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline.
What is the SMILES notation for N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline?
The canonical SMILES for N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline is c1ccc2c(c1)sc1ncnc(-c3ccc(N(c4ccc(-c5cnc6cnccc6c5)cc4)c4ccc(-c5cnc6cnccc6c5)cc4)cc3)c12.
What is the InChIKey of N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline?
The InChIKey is YTFTYEBZCGRZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N7S/c1-2-4-41-38(3-1)42-43(49-27-50-44(42)52-41)30-9-15-37(16-10-30)51(35-11-5-28(6-12-35)33-21-31-17-19-45-25-39(31)47-23-33)36-13-7-29(8-14-36)34-22-32-18-20-46-26-40(32)48-24-34/h1-27H.
What are the key properties of N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline?
N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline has a molecular weight of 685.82 g/mol, XLogP of 11.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-4-(1,7-naphthyridin-3-yl)-N-[4-(1,7-naphthyridin-3-yl)phenyl]aniline is sourced from PubChem (CID 168765883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).