N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

C19H21N3O5S2 — CID 30782322

IUPACN'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NNC(=O)c3cc4c(s3)CCCCCC4)ccc21
InChIInChI=1S/C19H21N3O5S2/c1-22-14-9-8-13(11-15(14)27-19(22)24)29(25,26)21-20-18(23)17-10-12-6-4-2-3-5-7-16(12)28-17/h8-11,21H,2-7H2,1H3,(H,20,23)
InChIKeyQQNTVXCSGUVGKA-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.48
Rot. Bonds4

About N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (PubChem CID 30782322) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
PubChem CID30782322
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC NameN'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NNC(=O)c3cc4c(s3)CCCCCC4)ccc21
InChIInChI=1S/C19H21N3O5S2/c1-22-14-9-8-13(11-15(14)27-19(22)24)29(25,26)21-20-18(23)17-10-12-6-4-2-3-5-7-16(12)28-17/h8-11,21H,2-7H2,1H3,(H,20,23)
InChIKeyQQNTVXCSGUVGKA-UHFFFAOYSA-N
XLogP2.48
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 8500358
methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate
CID 31702422
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 129398844
4-fluoro-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide
CID 55558560
N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 60585446
2-methyl-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanehydrazide
CID 30713545
N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 16615867
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
N'-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 134051127
N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 31846647
N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26952094

Frequently Asked Questions

What is the IUPAC name of N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (CID 30782322) is N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is Cn1c(=O)oc2cc(S(=O)(=O)NNC(=O)c3cc4c(s3)CCCCCC4)ccc21.
What is the InChIKey of N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The InChIKey is QQNTVXCSGUVGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-22-14-9-8-13(11-15(14)27-19(22)24)29(25,26)21-20-18(23)17-10-12-6-4-2-3-5-7-16(12)28-17/h8-11,21H,2-7H2,1H3,(H,20,23).
What are the key properties of N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide has a molecular weight of 435.53 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 30782322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).