2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide

C29H25ClN4OS — CID 87048019

IUPAC2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide
SMILESCCn1c2ccccc2c2cc(NC(=O)C(C)Sc3ccc(/N=C/c4cccnc4Cl)cc3)ccc21
InChIInChI=1S/C29H25ClN4OS/c1-3-34-26-9-5-4-8-24(26)25-17-22(12-15-27(25)34)33-29(35)19(2)36-23-13-10-21(11-14-23)32-18-20-7-6-16-31-28(20)30/h4-19H,3H2,1-2H3,(H,33,35)/b32-18+
InChIKeyHTTKNFFWTJHNBE-KCSSXMTESA-N
MW513.07 g/mol
LogP7.73
Rot. Bonds7

About 2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide

2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide (PubChem CID 87048019) has the molecular formula C29H25ClN4OS and a molecular weight of 513.07 g/mol. Its IUPAC name is 2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide
PubChem CID87048019
Molecular FormulaC29H25ClN4OS
Molecular Weight513.07 g/mol
Exact Mass512.14
IUPAC Name2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide
SMILESCCn1c2ccccc2c2cc(NC(=O)C(C)Sc3ccc(/N=C/c4cccnc4Cl)cc3)ccc21
InChIInChI=1S/C29H25ClN4OS/c1-3-34-26-9-5-4-8-24(26)25-17-22(12-15-27(25)34)33-29(35)19(2)36-23-13-10-21(11-14-23)32-18-20-7-6-16-31-28(20)30/h4-19H,3H2,1-2H3,(H,33,35)/b32-18+
InChIKeyHTTKNFFWTJHNBE-KCSSXMTESA-N
XLogP7.73
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.07
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23098781
N-(9-ethylcarbazol-3-yl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 21167732
N-(9-ethylcarbazol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 4817977
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319099
(2S)-2-benzylsulfanyl-N-(9-ethylcarbazol-3-yl)propanamide
CID 124582604
(2R)-N-(9-ethylcarbazol-3-yl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717773
N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 19299111
N-(9-ethylcarbazol-3-yl)-2-methyl-3-pyridin-4-ylpropanamide
CID 70240283
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 18273679
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 27629691
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 40749089
N-[(E)-1-(3-bromophenyl)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19321403

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide?
The IUPAC name of 2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide (CID 87048019) is 2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide.
What is the SMILES notation for 2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide?
The canonical SMILES for 2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide is CCn1c2ccccc2c2cc(NC(=O)C(C)Sc3ccc(/N=C/c4cccnc4Cl)cc3)ccc21.
What is the InChIKey of 2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide?
The InChIKey is HTTKNFFWTJHNBE-KCSSXMTESA-N. The full InChI is InChI=1S/C29H25ClN4OS/c1-3-34-26-9-5-4-8-24(26)25-17-22(12-15-27(25)34)33-29(35)19(2)36-23-13-10-21(11-14-23)32-18-20-7-6-16-31-28(20)30/h4-19H,3H2,1-2H3,(H,33,35)/b32-18+.
What are the key properties of 2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide?
2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide has a molecular weight of 513.07 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-3-pyridinyl)methylideneamino]phenyl]sulfanyl-N-(9-ethylcarbazol-3-yl)propanamide is sourced from PubChem (CID 87048019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).