methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate

C18H20N2O5S2 — CID 31702422

IUPACmethyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCC3)c1
InChIInChI=1S/C18H20N2O5S2/c1-25-18(22)13-7-5-8-14(10-13)27(23,24)20-19-17(21)16-11-12-6-3-2-4-9-15(12)26-16/h5,7-8,10-11,20H,2-4,6,9H2,1H3,(H,19,21)
InChIKeySFTOISHDZHTNGP-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.43
Rot. Bonds5

About methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate

methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate (PubChem CID 31702422) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate
PubChem CID31702422
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Namemethyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCC3)c1
InChIInChI=1S/C18H20N2O5S2/c1-25-18(22)13-7-5-8-14(10-13)27(23,24)20-19-17(21)16-11-12-6-3-2-4-9-15(12)26-16/h5,7-8,10-11,20H,2-4,6,9H2,1H3,(H,19,21)
InChIKeySFTOISHDZHTNGP-UHFFFAOYSA-N
XLogP2.43
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.43
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

N'-[3-(trifluoromethoxy)phenyl]sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31777309
N'-(3-methylsulfonylbenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 25443653
3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide
CID 27684841
N'-(4-propylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 8500358
N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 60585446
N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26968592
N'-[3-(methoxymethyl)benzoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9426553
N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26952094
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26778436
N'-(3-methoxybenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441649
N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 30782322

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate?
The IUPAC name of methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate (CID 31702422) is methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCC3)c1.
What is the InChIKey of methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate?
The InChIKey is SFTOISHDZHTNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-25-18(22)13-7-5-8-14(10-13)27(23,24)20-19-17(21)16-11-12-6-3-2-4-9-15(12)26-16/h5,7-8,10-11,20H,2-4,6,9H2,1H3,(H,19,21).
What are the key properties of methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate?
methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate has a molecular weight of 408.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate is sourced from PubChem (CID 31702422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).