methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C25H26N2O5S2 — CID 42248254

IUPACmethyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(C(=O)Cc1ccc(SC)cc1)CC2
InChIInChI=1S/C25H26N2O5S2/c1-31-25(30)24-20-7-9-26(22(28)13-17-3-5-19(33-2)6-4-17)10-11-27(20)23(29)14-21(24)32-15-18-8-12-34-16-18/h3-6,8,12,14,16H,7,9-11,13,15H2,1-2H3
InChIKeyBGQGJJPSLJNXIZ-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.62
Rot. Bonds7

About methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42248254) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID42248254
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Namemethyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(C(=O)Cc1ccc(SC)cc1)CC2
InChIInChI=1S/C25H26N2O5S2/c1-31-25(30)24-20-7-9-26(22(28)13-17-3-5-19(33-2)6-4-17)10-11-27(20)23(29)14-21(24)32-15-18-8-12-34-16-18/h3-6,8,12,14,16H,7,9-11,13,15H2,1-2H3
InChIKeyBGQGJJPSLJNXIZ-UHFFFAOYSA-N
XLogP3.62
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate with MolForge

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Related Compounds

methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(2-thiophen-3-ylacetyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42449704
methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 28697352
methyl 3-[(4-acetamidophenyl)methyl]-7-oxo-9-(2-thiophen-3-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 25296208
methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118757030
methyl 3-[2-(2-chlorophenyl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26350284
methyl 3-[2-(2-fluorophenyl)acetyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45250042
1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one
CID 82486070
methyl 3-(2,6-dimethoxybenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42341177
9-methoxy-7-oxo-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-N-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 26274520
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771209
9-methoxy-N-methyl-3-[3-(4-methylphenyl)propanoyl]-7-oxo-N-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42380118
methyl 3-(2-cyclohexylacetyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26281405

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 42248254) is methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(C(=O)Cc1ccc(SC)cc1)CC2.
What is the InChIKey of methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is BGQGJJPSLJNXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-31-25(30)24-20-7-9-26(22(28)13-17-3-5-19(33-2)6-4-17)10-11-27(20)23(29)14-21(24)32-15-18-8-12-34-16-18/h3-6,8,12,14,16H,7,9-11,13,15H2,1-2H3.
What are the key properties of methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-methylsulfanylphenyl)acetyl]-7-oxo-9-(thiophen-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42248254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).