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

C18H19N3O5S2 — CID 16615867

IUPACN'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C1COc2ccc(S(=O)(=O)NNC(=O)c3cc4c(s3)CCCCC4)cc2N1
InChIInChI=1S/C18H19N3O5S2/c22-17-10-26-14-7-6-12(9-13(14)19-17)28(24,25)21-20-18(23)16-8-11-4-2-1-3-5-15(11)27-16/h6-9,21H,1-5,10H2,(H,19,22)(H,20,23)
InChIKeyBPICQVOSEWZBAS-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.97
Rot. Bonds4

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

N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 16615867) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
PubChem CID16615867
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC NameN'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C1COc2ccc(S(=O)(=O)NNC(=O)c3cc4c(s3)CCCCC4)cc2N1
InChIInChI=1S/C18H19N3O5S2/c22-17-10-26-14-7-6-12(9-13(14)19-17)28(24,25)21-20-18(23)16-8-11-4-2-1-3-5-15(11)27-16/h6-9,21H,1-5,10H2,(H,19,22)(H,20,23)
InChIKeyBPICQVOSEWZBAS-UHFFFAOYSA-N
XLogP1.97
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 30782322
4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide
CID 16615874
N'-(4-propylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 8500358
ethyl N-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]carbamate
CID 18270098
methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate
CID 31702422
N'-[3-(trifluoromethoxy)phenyl]sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31777309
N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26968592
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
CID 18230441
1-methyl-3-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]urea
CID 46518720
3-methoxy-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-4-propoxybenzohydrazide
CID 18281670
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
3-oxo-N-(2-oxo-1,3-dihydroindol-5-yl)-4H-1,4-benzoxazine-6-sulfonamide
CID 46962935

Frequently Asked Questions

What is the IUPAC name of N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 16615867) is N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is O=C1COc2ccc(S(=O)(=O)NNC(=O)c3cc4c(s3)CCCCC4)cc2N1.
What is the InChIKey of N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The InChIKey is BPICQVOSEWZBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c22-17-10-26-14-7-6-12(9-13(14)19-17)28(24,25)21-20-18(23)16-8-11-4-2-1-3-5-15(11)27-16/h6-9,21H,1-5,10H2,(H,19,22)(H,20,23).
What are the key properties of N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 421.50 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 16615867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).