propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H22FNO3S — CID 5146756

IUPACpropyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CCCCC2
InChIInChI=1S/C20H22FNO3S/c1-2-11-25-20(24)17-15-9-4-3-5-10-16(15)26-19(17)22-18(23)13-7-6-8-14(21)12-13/h6-8,12H,2-5,9-11H2,1H3,(H,22,23)
InChIKeyIYEFSUFALSTDQJ-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.98
Rot. Bonds5

About propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 5146756) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID5146756
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Namepropyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CCCCC2
InChIInChI=1S/C20H22FNO3S/c1-2-11-25-20(24)17-15-9-4-3-5-10-16(15)26-19(17)22-18(23)13-7-6-8-14(21)12-13/h6-8,12H,2-5,9-11H2,1H3,(H,22,23)
InChIKeyIYEFSUFALSTDQJ-UHFFFAOYSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4608397
propyl 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4230214
propyl 2-[(4-phenylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5068860
propyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4626289
propyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4167613
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
propyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2166697
propyl 2-[(3,5-dinitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3302037
propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5056455
propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 4073946
propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5115374
propyl 2-[(2,2-dichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4205068

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 5146756) is propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CCCCC2.
What is the InChIKey of propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is IYEFSUFALSTDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-2-11-25-20(24)17-15-9-4-3-5-10-16(15)26-19(17)22-18(23)13-7-6-8-14(21)12-13/h6-8,12H,2-5,9-11H2,1H3,(H,22,23).
What are the key properties of propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5146756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).