propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C19H23NO4S2 — CID 1221218

IUPACpropan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NS(=O)(=O)c2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C19H23NO4S2/c1-13(2)24-19(21)17-15-11-7-4-8-12-16(15)25-18(17)20-26(22,23)14-9-5-3-6-10-14/h3,5-6,9-10,13,20H,4,7-8,11-12H2,1-2H3
InChIKeyZWYCJEUUBLABCR-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.38
Rot. Bonds5

About propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 1221218) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID1221218
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC Namepropan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NS(=O)(=O)c2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C19H23NO4S2/c1-13(2)24-19(21)17-15-11-7-4-8-12-16(15)25-18(17)20-26(22,23)14-9-5-3-6-10-14/h3,5-6,9-10,13,20H,4,7-8,11-12H2,1-2H3
InChIKeyZWYCJEUUBLABCR-UHFFFAOYSA-N
XLogP4.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
propan-2-yl 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219242
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
2-[(3-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 56961398
propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3111267
methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 121043856
2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1220084
propan-2-yl 2-[[6-oxo-6-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]hexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4160751
propan-2-yl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22200148
(E)-4-oxo-4-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]but-2-enoic acid
CID 903698
propan-2-yl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16540879
propan-2-yl 2-(cyclobutanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1225659

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 1221218) is propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CC(C)OC(=O)c1c(NS(=O)(=O)c2ccccc2)sc2c1CCCCC2.
What is the InChIKey of propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is ZWYCJEUUBLABCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-13(2)24-19(21)17-15-11-7-4-8-12-16(15)25-18(17)20-26(22,23)14-9-5-3-6-10-14/h3,5-6,9-10,13,20H,4,7-8,11-12H2,1-2H3.
What are the key properties of propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1221218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).