methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate

C18H18N4O3S2 — CID 53165231

IUPACmethyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCCn2nc(-c3cccs3)cc2C1
InChIInChI=1S/C18H18N4O3S2/c1-25-17(23)16-13(5-9-27-16)19-18(24)21-6-3-7-22-12(11-21)10-14(20-22)15-4-2-8-26-15/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,19,24)
InChIKeyUWLUWXQOXFRGDG-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.90
Rot. Bonds3

About methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate

methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 53165231) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate
PubChem CID53165231
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Namemethyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCCn2nc(-c3cccs3)cc2C1
InChIInChI=1S/C18H18N4O3S2/c1-25-17(23)16-13(5-9-27-16)19-18(24)21-6-3-7-22-12(11-21)10-14(20-22)15-4-2-8-26-15/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,19,24)
InChIKeyUWLUWXQOXFRGDG-UHFFFAOYSA-N
XLogP3.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53165227
[(2R)-oxolan-2-yl]-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
CID 95100629
N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53165202
methyl 3-[[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate
CID 17087369
methyl 3-[[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate
CID 17349243
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
5-methoxycarbonyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 59461413
[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone
CID 53165105
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 53165257
methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate
CID 43408259
methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate
CID 95110295
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate (CID 53165231) is methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)N1CCCn2nc(-c3cccs3)cc2C1.
What is the InChIKey of methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is UWLUWXQOXFRGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-25-17(23)16-13(5-9-27-16)19-18(24)21-6-3-7-22-12(11-21)10-14(20-22)15-4-2-8-26-15/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,19,24).
What are the key properties of methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate?
methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 53165231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).