N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide

C28H29N3O3S — CID 53109520

IUPACN-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSC1=Nc2cc(C)c(C)cc2N=C(c2ccc(OC)cc2)C1
InChIInChI=1S/C28H29N3O3S/c1-5-34-26-9-7-6-8-22(26)30-27(32)17-35-28-16-23(20-10-12-21(33-4)13-11-20)29-24-14-18(2)19(3)15-25(24)31-28/h6-15H,5,16-17H2,1-4H3,(H,30,32)
InChIKeyWJZIIXBMPOBFNF-UHFFFAOYSA-N
MW487.63 g/mol
LogP6.64
Rot. Bonds7

About N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide

N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (PubChem CID 53109520) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
PubChem CID53109520
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC NameN-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSC1=Nc2cc(C)c(C)cc2N=C(c2ccc(OC)cc2)C1
InChIInChI=1S/C28H29N3O3S/c1-5-34-26-9-7-6-8-22(26)30-27(32)17-35-28-16-23(20-10-12-21(33-4)13-11-20)29-24-14-18(2)19(3)15-25(24)31-28/h6-15H,5,16-17H2,1-4H3,(H,30,32)
InChIKeyWJZIIXBMPOBFNF-UHFFFAOYSA-N
XLogP6.64
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 53088923
2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53109521
2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 53109461
N-(3,5-dimethoxyphenyl)-2-[[7,8-dimethyl-2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109459
N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53034617
methyl 2-[[2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetyl]amino]benzoate
CID 53109413
N-(4-methoxyphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109620
N-(3,5-dimethylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088931
N-(3-chloro-2-methylphenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109645
N-(4-fluoro-3-methylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088960
N-(4-ethylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088946
N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109627

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide (CID 53109520) is N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is CCOc1ccccc1NC(=O)CSC1=Nc2cc(C)c(C)cc2N=C(c2ccc(OC)cc2)C1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
The InChIKey is WJZIIXBMPOBFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-5-34-26-9-7-6-8-22(26)30-27(32)17-35-28-16-23(20-10-12-21(33-4)13-11-20)29-24-14-18(2)19(3)15-25(24)31-28/h6-15H,5,16-17H2,1-4H3,(H,30,32).
What are the key properties of N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide?
N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide has a molecular weight of 487.63 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53109520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).