5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C25H22N4O3S — CID 71685627

IUPAC5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC1CCc2sc(C(=O)NNC(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)cc2C1
InChIInChI=1S/C25H22N4O3S/c1-15-6-11-21-17(12-15)13-22(33-21)24(31)28-27-23(30)16-7-9-18(10-8-16)29-14-26-20-5-3-2-4-19(20)25(29)32/h2-5,7-10,13-15H,6,11-12H2,1H3,(H,27,30)(H,28,31)
InChIKeyMAOJYVDNIHTTGR-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.65
Rot. Bonds3

About 5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 71685627) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID71685627
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC1CCc2sc(C(=O)NNC(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)cc2C1
InChIInChI=1S/C25H22N4O3S/c1-15-6-11-21-17(12-15)13-22(33-21)24(31)28-27-23(30)16-7-9-18(10-8-16)29-14-26-20-5-3-2-4-19(20)25(29)32/h2-5,7-10,13-15H,6,11-12H2,1H3,(H,27,30)(H,28,31)
InChIKeyMAOJYVDNIHTTGR-UHFFFAOYSA-N
XLogP3.65
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 71685627) is 5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is CC1CCc2sc(C(=O)NNC(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)cc2C1.
What is the InChIKey of 5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is MAOJYVDNIHTTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-15-6-11-21-17(12-15)13-22(33-21)24(31)28-27-23(30)16-7-9-18(10-8-16)29-14-26-20-5-3-2-4-19(20)25(29)32/h2-5,7-10,13-15H,6,11-12H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 458.54 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N'-[4-(4-oxoquinazolin-3-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 71685627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).