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

C17H15Cl2FN2O2S — CID 55386703

IUPAC2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cc(F)c(Cl)cc2Cl)sc2c1CCCCC2
InChIInChI=1S/C17H15Cl2FN2O2S/c18-10-7-11(19)12(20)6-9(10)16(24)22-17-14(15(21)23)8-4-2-1-3-5-13(8)25-17/h6-7H,1-5H2,(H2,21,23)(H,22,24)
InChIKeyNCWIEUUWKOMNIB-UHFFFAOYSA-N
MW401.29 g/mol
LogP4.81
Rot. Bonds3

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

2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 55386703) has the molecular formula C17H15Cl2FN2O2S and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID55386703
Molecular FormulaC17H15Cl2FN2O2S
Molecular Weight401.29 g/mol
Exact Mass400.02
IUPAC Name2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cc(F)c(Cl)cc2Cl)sc2c1CCCCC2
InChIInChI=1S/C17H15Cl2FN2O2S/c18-10-7-11(19)12(20)6-9(10)16(24)22-17-14(15(21)23)8-4-2-1-3-5-13(8)25-17/h6-7H,1-5H2,(H2,21,23)(H,22,24)
InChIKeyNCWIEUUWKOMNIB-UHFFFAOYSA-N
XLogP4.81
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

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Related Compounds

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
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69444849
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219265
2-[(2,3,6-trichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171118
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
2-[(5-chloro-2-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1239727
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 50812431
2-[(2,4-dichloro-5-sulfamoylbenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3581076
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide
CID 19578993

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 55386703) is 2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)c2cc(F)c(Cl)cc2Cl)sc2c1CCCCC2.
What is the InChIKey of 2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is NCWIEUUWKOMNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN2O2S/c18-10-7-11(19)12(20)6-9(10)16(24)22-17-14(15(21)23)8-4-2-1-3-5-13(8)25-17/h6-7H,1-5H2,(H2,21,23)(H,22,24).
What are the key properties of 2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 401.29 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichloro-5-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 55386703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).