N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

C22H24N4O3S — CID 27006982

IUPACN'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESCc1cccc2c(=O)n(CC(=O)NNC(=O)c3cc4c(s3)CCCCCC4)cnc12
InChIInChI=1S/C22H24N4O3S/c1-14-7-6-9-16-20(14)23-13-26(22(16)29)12-19(27)24-25-21(28)18-11-15-8-4-2-3-5-10-17(15)30-18/h6-7,9,11,13H,2-5,8,10,12H2,1H3,(H,24,27)(H,25,28)
InChIKeyCQESFZRGWDOPGH-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.89
Rot. Bonds3

About N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (PubChem CID 27006982) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
PubChem CID27006982
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESCc1cccc2c(=O)n(CC(=O)NNC(=O)c3cc4c(s3)CCCCCC4)cnc12
InChIInChI=1S/C22H24N4O3S/c1-14-7-6-9-16-20(14)23-13-26(22(16)29)12-19(27)24-25-21(28)18-11-15-8-4-2-3-5-10-17(15)30-18/h6-7,9,11,13H,2-5,8,10,12H2,1H3,(H,24,27)(H,25,28)
InChIKeyCQESFZRGWDOPGH-UHFFFAOYSA-N
XLogP2.89
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.89
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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Related Compounds

2,5-dimethyl-N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]furan-3-carbohydrazide
CID 27019627
5-ethyl-4-methyl-N'-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]thiophene-2-carbohydrazide
CID 35410513
N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 32811798
N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-1H-indole-3-carbohydrazide
CID 27021791
N'-[2-(2-oxo-1-pyridinyl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 46524104
N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4826490
N'-[2-(2-oxoquinoxalin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31363693
2-(8-methyl-4-oxoquinazolin-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 27873413
N'-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]benzohydrazide
CID 25326839
N'-[2-(5-phenyltetrazol-2-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9274630
2-(8-methyl-4-oxoquinazolin-3-yl)-N-(1-phenylcyclobutyl)acetamide
CID 51273261
N-(1-cyanocycloheptyl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 60512610

Frequently Asked Questions

What is the IUPAC name of N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (CID 27006982) is N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is Cc1cccc2c(=O)n(CC(=O)NNC(=O)c3cc4c(s3)CCCCCC4)cnc12.
What is the InChIKey of N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The InChIKey is CQESFZRGWDOPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14-7-6-9-16-20(14)23-13-26(22(16)29)12-19(27)24-25-21(28)18-11-15-8-4-2-3-5-10-17(15)30-18/h6-7,9,11,13H,2-5,8,10,12H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide has a molecular weight of 424.53 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 27006982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).