N'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

C20H20ClN3O4S — CID 31118051

IUPACN'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C20H20ClN3O4S/c21-13-6-7-15-14(9-13)24(19(26)11-28-15)10-18(25)22-23-20(27)17-8-12-4-2-1-3-5-16(12)29-17/h6-9H,1-5,10-11H2,(H,22,25)(H,23,27)
InChIKeyFJMVBQOFWCBDSQ-UHFFFAOYSA-N
MW433.92 g/mol
LogP2.86
Rot. Bonds3

About N'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

N'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 31118051) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is N'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
PubChem CID31118051
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC NameN'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C20H20ClN3O4S/c21-13-6-7-15-14(9-13)24(19(26)11-28-15)10-18(25)22-23-20(27)17-8-12-4-2-1-3-5-16(12)29-17/h6-9H,1-5,10-11H2,(H,22,25)(H,23,27)
InChIKeyFJMVBQOFWCBDSQ-UHFFFAOYSA-N
XLogP2.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 31124570
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828
ethyl 2-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1284908
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-pyridinyl)acetamide
CID 6473257
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 23409530
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperidin-1-ylphenyl)acetamide
CID 25336533
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 1263385
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dimethylphenyl)acetamide
CID 23409557
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 26368507
N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 32811798

Frequently Asked Questions

What is the IUPAC name of N'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 31118051) is N'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is O=C(CN1C(=O)COc2ccc(Cl)cc21)NNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The InChIKey is FJMVBQOFWCBDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c21-13-6-7-15-14(9-13)24(19(26)11-28-15)10-18(25)22-23-20(27)17-8-12-4-2-1-3-5-16(12)29-17/h6-9H,1-5,10-11H2,(H,22,25)(H,23,27).
What are the key properties of N'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
N'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 433.92 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 31118051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).