N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide

C30H26N2O3S — CID 23099491

IUPACN-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SCC(=O)N3c4ccccc4CCc4ccccc43)cc2)c1
InChIInChI=1S/C30H26N2O3S/c1-35-25-10-6-9-23(19-25)30(34)31-24-15-17-26(18-16-24)36-20-29(33)32-27-11-4-2-7-21(27)13-14-22-8-3-5-12-28(22)32/h2-12,15-19H,13-14,20H2,1H3,(H,31,34)
InChIKeyMCARQLZEXZWORZ-UHFFFAOYSA-N
MW494.62 g/mol
LogP6.50
Rot. Bonds6

About N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide

N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 23099491) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
PubChem CID23099491
Molecular FormulaC30H26N2O3S
Molecular Weight494.62 g/mol
Exact Mass494.17
IUPAC NameN-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SCC(=O)N3c4ccccc4CCc4ccccc43)cc2)c1
InChIInChI=1S/C30H26N2O3S/c1-35-25-10-6-9-23(19-25)30(34)31-24-15-17-26(18-16-24)36-20-29(33)32-27-11-4-2-7-21(27)13-14-22-8-3-5-12-28(22)32/h2-12,15-19H,13-14,20H2,1H3,(H,31,34)
InChIKeyMCARQLZEXZWORZ-UHFFFAOYSA-N
XLogP6.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23101433
N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22193348
3-methoxy-N-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22777789
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 22782821
3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
CID 23096667
3-methoxy-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19631535
3-methoxy-N-[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylphenyl]benzamide
CID 19630369
N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 23095520
3-methoxy-N-[4-(3-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]benzamide
CID 19607868
N-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]phenyl]-3-methoxybenzamide
CID 22779665
N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301808
N-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 19631179

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide (CID 23099491) is N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(SCC(=O)N3c4ccccc4CCc4ccccc43)cc2)c1.
What is the InChIKey of N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide?
The InChIKey is MCARQLZEXZWORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-35-25-10-6-9-23(19-25)30(34)31-24-15-17-26(18-16-24)36-20-29(33)32-27-11-4-2-7-21(27)13-14-22-8-3-5-12-28(22)32/h2-12,15-19H,13-14,20H2,1H3,(H,31,34).
What are the key properties of N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide?
N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 494.62 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 23099491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).