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

C24H22FN3O6S2 — CID 121040979

IUPACmethyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C24H22FN3O6S2/c1-34-24(31)27-22(30)20-17-7-3-5-9-19(17)35-23(20)26-21(29)16-6-2-4-8-18(16)28-36(32,33)15-12-10-14(25)11-13-15/h2,4,6,8,10-13,28H,3,5,7,9H2,1H3,(H,26,29)(H,27,30,31)
InChIKeyDYDZQEKVMUGHAV-UHFFFAOYSA-N
MW531.59 g/mol
LogP4.32
Rot. Bonds6

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

methyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 121040979) has the molecular formula C24H22FN3O6S2 and a molecular weight of 531.59 g/mol. Its IUPAC name is methyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
PubChem CID121040979
Molecular FormulaC24H22FN3O6S2
Molecular Weight531.59 g/mol
Exact Mass531.09
IUPAC Namemethyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C24H22FN3O6S2/c1-34-24(31)27-22(30)20-17-7-3-5-9-19(17)35-23(20)26-21(29)16-6-2-4-8-18(16)28-36(32,33)15-12-10-14(25)11-13-15/h2,4,6,8,10-13,28H,3,5,7,9H2,1H3,(H,26,29)(H,27,30,31)
InChIKeyDYDZQEKVMUGHAV-UHFFFAOYSA-N
XLogP4.32
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl N-[2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121041244
ethyl N-[2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 121041243
methyl N-[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521612
methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 121043856
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121040865
methyl N-[2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521473
2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18575759
ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 121043857
2-[(2-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4293700
methyl 6-benzyl-2-[[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 121041383
methyl 2-[[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19679065
2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1369520

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The IUPAC name of methyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 121040979) is methyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.
What is the SMILES notation for methyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The canonical SMILES for methyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2.
What is the InChIKey of methyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The InChIKey is DYDZQEKVMUGHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O6S2/c1-34-24(31)27-22(30)20-17-7-3-5-9-19(17)35-23(20)26-21(29)16-6-2-4-8-18(16)28-36(32,33)15-12-10-14(25)11-13-15/h2,4,6,8,10-13,28H,3,5,7,9H2,1H3,(H,26,29)(H,27,30,31).
What are the key properties of methyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
methyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 531.59 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121040979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).