2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H15ClFN3O2S — CID 69444849

IUPAC2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Nc2ccc(F)c(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C16H15ClFN3O2S/c17-10-7-8(5-6-11(10)18)20-16(23)21-15-13(14(19)22)9-3-1-2-4-12(9)24-15/h5-7H,1-4H2,(H2,19,22)(H2,20,21,23)
InChIKeyNLYWFYVPFPCAFN-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.16
Rot. Bonds3

About 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 69444849) has the molecular formula C16H15ClFN3O2S and a molecular weight of 367.83 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID69444849
Molecular FormulaC16H15ClFN3O2S
Molecular Weight367.83 g/mol
Exact Mass367.06
IUPAC Name2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Nc2ccc(F)c(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C16H15ClFN3O2S/c17-10-7-8(5-6-11(10)18)20-16(23)21-15-13(14(19)22)9-3-1-2-4-12(9)24-15/h5-7H,1-4H2,(H2,19,22)(H2,20,21,23)
InChIKeyNLYWFYVPFPCAFN-UHFFFAOYSA-N
XLogP4.16
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[(4-bromophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69453067
2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 55386703
methyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4223997
2-[(3-methylphenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3962171
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 167904060
2-[(2,5-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4766689
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
propan-2-yl 2-[(3,4-dichlorophenyl)carbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4620446
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
1-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)urea
CID 4161746
2-[(2,3,6-trichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171118
5,7-dichloro-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-6-hydroxy-1-benzothiophene-3-carboxamide
CID 118975311

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 69444849) is 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)Nc2ccc(F)c(Cl)c2)sc2c1CCCC2.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NLYWFYVPFPCAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O2S/c17-10-7-8(5-6-11(10)18)20-16(23)21-15-13(14(19)22)9-3-1-2-4-12(9)24-15/h5-7H,1-4H2,(H2,19,22)(H2,20,21,23).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 367.83 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 69444849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).