2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C19H22N2O5S2 — CID 18586174

IUPAC2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1
InChIInChI=1S/C19H22N2O5S2/c1-26-12-7-9-13(10-8-12)28(24,25)11-16(22)21-19-17(18(20)23)14-5-3-2-4-6-15(14)27-19/h7-10H,2-6,11H2,1H3,(H2,20,23)(H,21,22)
InChIKeyCBNRTGLJAGEEDX-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.54
Rot. Bonds6

About 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 18586174) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID18586174
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1
InChIInChI=1S/C19H22N2O5S2/c1-26-12-7-9-13(10-8-12)28(24,25)11-16(22)21-19-17(18(20)23)14-5-3-2-4-6-15(14)27-19/h7-10H,2-6,11H2,1H3,(H2,20,23)(H,21,22)
InChIKeyCBNRTGLJAGEEDX-UHFFFAOYSA-N
XLogP2.54
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 18575794
2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 41086460
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334
methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7543956
ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 41323826
2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2078242
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41273391
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1219786
2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582905
2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 41274454
2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 23827579
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582909

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 18586174) is 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is COc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is CBNRTGLJAGEEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-26-12-7-9-13(10-8-12)28(24,25)11-16(22)21-19-17(18(20)23)14-5-3-2-4-6-15(14)27-19/h7-10H,2-6,11H2,1H3,(H2,20,23)(H,21,22).
What are the key properties of 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 18586174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).