3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide

C35H28N4OS — CID 23889398

IUPAC3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CCSc3nc(-c4ccccc4)cc(-c4ccccc4)c3C#N)ccc21
InChIInChI=1S/C35H28N4OS/c1-2-39-32-16-10-9-15-27(32)29-21-26(17-18-33(29)39)37-34(40)19-20-41-35-30(23-36)28(24-11-5-3-6-12-24)22-31(38-35)25-13-7-4-8-14-25/h3-18,21-22H,2,19-20H2,1H3,(H,37,40)
InChIKeyJPTDVJWGMPBIEW-UHFFFAOYSA-N
MW552.70 g/mol
LogP8.54
Rot. Bonds8

About 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide

3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide (PubChem CID 23889398) has the molecular formula C35H28N4OS and a molecular weight of 552.70 g/mol. Its IUPAC name is 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide.

Molecular Properties

Compound Name3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
PubChem CID23889398
Molecular FormulaC35H28N4OS
Molecular Weight552.70 g/mol
Exact Mass552.20
IUPAC Name3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CCSc3nc(-c4ccccc4)cc(-c4ccccc4)c3C#N)ccc21
InChIInChI=1S/C35H28N4OS/c1-2-39-32-16-10-9-15-27(32)29-21-26(17-18-33(29)39)37-34(40)19-20-41-35-30(23-36)28(24-11-5-3-6-12-24)22-31(38-35)25-13-7-4-8-14-25/h3-18,21-22H,2,19-20H2,1H3,(H,37,40)
InChIKeyJPTDVJWGMPBIEW-UHFFFAOYSA-N
XLogP8.54
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-cyano-4,6-diphenylpyridin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1870565
4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide
CID 127053441
3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23917257
12-Ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one
CID 56835073
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 16530597
[2-[(9-Ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 39922674
[2-[(9-Ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-benzylpiperazine-1-carbodithioate
CID 76320600
[2-[(9-Ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate
CID 76324253
[2-[(9-Ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-ethylpiperazine-1-carbodithioate
CID 76327813
[2-[(9-Ethylcarbazol-3-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate
CID 76335071
2-(3-cyanoquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 1433821
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 16260435

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide?
The IUPAC name of 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide (CID 23889398) is 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide.
What is the SMILES notation for 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide?
The canonical SMILES for 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide is CCn1c2ccccc2c2cc(NC(=O)CCSc3nc(-c4ccccc4)cc(-c4ccccc4)c3C#N)ccc21.
What is the InChIKey of 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide?
The InChIKey is JPTDVJWGMPBIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4OS/c1-2-39-32-16-10-9-15-27(32)29-21-26(17-18-33(29)39)37-34(40)19-20-41-35-30(23-36)28(24-11-5-3-6-12-24)22-31(38-35)25-13-7-4-8-14-25/h3-18,21-22H,2,19-20H2,1H3,(H,37,40).
What are the key properties of 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide?
3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide has a molecular weight of 552.70 g/mol, XLogP of 8.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide is sourced from PubChem (CID 23889398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).