methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H26N2O5S2 — CID 23958963

IUPACmethyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1
InChIInChI=1S/C21H26N2O5S2/c1-4-5-13-23(2)30(26,27)15-11-9-14(10-12-15)19(24)22-20-18(21(25)28-3)16-7-6-8-17(16)29-20/h9-12H,4-8,13H2,1-3H3,(H,22,24)
InChIKeyRQGWCEWMWFVTHD-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.70
Rot. Bonds8

About methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 23958963) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID23958963
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Namemethyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1
InChIInChI=1S/C21H26N2O5S2/c1-4-5-13-23(2)30(26,27)15-11-9-14(10-12-15)19(24)22-20-18(21(25)28-3)16-7-6-8-17(16)29-20/h9-12H,4-8,13H2,1-3H3,(H,22,24)
InChIKeyRQGWCEWMWFVTHD-UHFFFAOYSA-N
XLogP3.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23964322
methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23884284
2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 27621305
ethyl 2-[[4-[cyclopentyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 43947306
methyl 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1312653
methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 5050663
methyl 2-[[4-[(3-methoxycarbonyl-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 3374203
2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-N,N-dimethyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951517
ethyl 2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41363992
2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1355176
6-acetyl-2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4608254
ethyl N-[2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 5098222

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 23958963) is methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1.
What is the InChIKey of methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is RQGWCEWMWFVTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-4-5-13-23(2)30(26,27)15-11-9-14(10-12-15)19(24)22-20-18(21(25)28-3)16-7-6-8-17(16)29-20/h9-12H,4-8,13H2,1-3H3,(H,22,24).
What are the key properties of methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23958963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).