ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

C26H26FN3O6S2 — CID 121042231

IUPACethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2c1CCC(C)C2
InChIInChI=1S/C26H26FN3O6S2/c1-3-36-26(33)29-24(32)22-20-12-7-15(2)13-21(20)37-25(22)28-23(31)16-5-4-6-18(14-16)30-38(34,35)19-10-8-17(27)9-11-19/h4-6,8-11,14-15,30H,3,7,12-13H2,1-2H3,(H,28,31)(H,29,32,33)
InChIKeyLQSPCRTVLQKRER-UHFFFAOYSA-N
MW559.64 g/mol
LogP4.95
Rot. Bonds7

About ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 121042231) has the molecular formula C26H26FN3O6S2 and a molecular weight of 559.64 g/mol. Its IUPAC name is ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
PubChem CID121042231
Molecular FormulaC26H26FN3O6S2
Molecular Weight559.64 g/mol
Exact Mass559.12
IUPAC Nameethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2c1CCC(C)C2
InChIInChI=1S/C26H26FN3O6S2/c1-3-36-26(33)29-24(32)22-20-12-7-15(2)13-21(20)37-25(22)28-23(31)16-5-4-6-18(14-16)30-38(34,35)19-10-8-17(27)9-11-19/h4-6,8-11,14-15,30H,3,7,12-13H2,1-2H3,(H,28,31)(H,29,32,33)
InChIKeyLQSPCRTVLQKRER-UHFFFAOYSA-N
XLogP4.95
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121042632
ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121045520
ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121042221
(6R)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41184350
methyl N-[(6S)-2-[(3-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521713
ethyl N-[(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521855
ethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521854
2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18575759
ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 16838072
ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25487988
ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041825
methyl N-[(6R)-2-[(3-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521714

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 121042231) is ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The InChIKey is LQSPCRTVLQKRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O6S2/c1-3-36-26(33)29-24(32)22-20-12-7-15(2)13-21(20)37-25(22)28-23(31)16-5-4-6-18(14-16)30-38(34,35)19-10-8-17(27)9-11-19/h4-6,8-11,14-15,30H,3,7,12-13H2,1-2H3,(H,28,31)(H,29,32,33).
What are the key properties of ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 559.64 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121042231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).