7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C17H20N4O3S — CID 135088020

IUPAC7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(NCc1csc2c1CCCC2)c1cc2n(n1)CC(O)CNC2=O
InChIInChI=1S/C17H20N4O3S/c22-11-7-19-17(24)14-5-13(20-21(14)8-11)16(23)18-6-10-9-25-15-4-2-1-3-12(10)15/h5,9,11,22H,1-4,6-8H2,(H,18,23)(H,19,24)
InChIKeySXUSIFAZIPACCN-UHFFFAOYSA-N
MW360.44 g/mol
LogP0.86
Rot. Bonds3

About 7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 135088020) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID135088020
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(NCc1csc2c1CCCC2)c1cc2n(n1)CC(O)CNC2=O
InChIInChI=1S/C17H20N4O3S/c22-11-7-19-17(24)14-5-13(20-21(14)8-11)16(23)18-6-10-9-25-15-4-2-1-3-12(10)15/h5,9,11,22H,1-4,6-8H2,(H,18,23)(H,19,24)
InChIKeySXUSIFAZIPACCN-UHFFFAOYSA-N
XLogP0.86
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 135115943
(7R)-7-hydroxy-N-[(5-methyl-1H-imidazol-2-yl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 126454357
7-hydroxy-4-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 119065316
7-hydroxy-4-oxo-N-[(2-propoxyphenyl)methyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 135097153
(7S)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 124756534
(7S)-N-[3-(2,3-dihydroindol-1-yl)propyl]-7-hydroxy-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 126451586
(7S)-N-cyclohexyl-7-hydroxy-N-[(2-methylphenyl)methyl]-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 126454031
6-(methoxymethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyridine-2-carboxamide
CID 74231962
N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-5-carboxamide
CID 155492420
5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 74245818
3-fluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 72853923
N-(1-benzothiophen-2-ylmethyl)-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 135114669

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 135088020) is 7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is O=C(NCc1csc2c1CCCC2)c1cc2n(n1)CC(O)CNC2=O.
What is the InChIKey of 7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is SXUSIFAZIPACCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-11-7-19-17(24)14-5-13(20-21(14)8-11)16(23)18-6-10-9-25-15-4-2-1-3-12(10)15/h5,9,11,22H,1-4,6-8H2,(H,18,23)(H,19,24).
What are the key properties of 7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 135088020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).