methyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

C24H23FN2O3S — CID 3449899

IUPACmethyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c(NCc3cccc(F)c3)sc3c2CCCC3)cc1
InChIInChI=1S/C24H23FN2O3S/c1-30-24(29)16-9-11-18(12-10-16)27-22(28)21-19-7-2-3-8-20(19)31-23(21)26-14-15-5-4-6-17(25)13-15/h4-6,9-13,26H,2-3,7-8,14H2,1H3,(H,27,28)
InChIKeyVIKBJKCBQVAVGS-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.42
Rot. Bonds6

About methyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

methyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (PubChem CID 3449899) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
PubChem CID3449899
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Namemethyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c(NCc3cccc(F)c3)sc3c2CCCC3)cc1
InChIInChI=1S/C24H23FN2O3S/c1-30-24(29)16-9-11-18(12-10-16)27-22(28)21-19-7-2-3-8-20(19)31-23(21)26-14-15-5-4-6-17(25)13-15/h4-6,9-13,26H,2-3,7-8,14H2,1H3,(H,27,28)
InChIKeyVIKBJKCBQVAVGS-UHFFFAOYSA-N
XLogP5.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_H(2)', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

Ethyl 4-[({2-[(thiophen-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}carbonyl)amino]benzoate
CID 4430443
4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138671611
Ethyl 4-(4,5,6,7-tetrahydrobenzo[b]thiophen-3-ylcarbonylamino)benzoate
CID 769095
Ethyl 4-(anilinocarbonyl)-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 1496173
Ethyl 4-(6-methyl-2-{[(3-methylthiophen-2-YL)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-amido)benzoate
CID 4611915
Ethyl 2-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24353615
Ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 168298176
Ethyl 4-(2-{[(thiophen-2-YL)methyl]amino}-4H,5H,6H,7H,8H-cyclohepta[B]thiophene-3-amido)benzoate
CID 3601608
4-[(1S)-1-[[2-[(4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 168281789
Methyl 2-[(4-{methyl[(4-methylphenyl)sulfonyl]amino}benzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1289922
Methyl 2-({2-[methyl(phenylsulfonyl)amino]benzoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1295418
Ethyl 2-({2-[methyl(phenylsulfonyl)amino]benzoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2211282

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (CID 3449899) is methyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2c(NCc3cccc(F)c3)sc3c2CCCC3)cc1.
What is the InChIKey of methyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The InChIKey is VIKBJKCBQVAVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c1-30-24(29)16-9-11-18(12-10-16)27-22(28)21-19-7-2-3-8-20(19)31-23(21)26-14-15-5-4-6-17(25)13-15/h4-6,9-13,26H,2-3,7-8,14H2,1H3,(H,27,28).
What are the key properties of methyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
methyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate has a molecular weight of 438.52 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 3449899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).