7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide

C20H20FN3O3S — CID 167713855

IUPAC7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c(CN(C)C)c(O)ccc12
InChIInChI=1S/C20H20FN3O3S/c1-22-19(27)16-13-8-9-15(25)14(10-24(2)3)17(13)28-20(16)23-18(26)11-4-6-12(21)7-5-11/h4-9,25H,10H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyDHOIAOLEBYXXNI-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.42
Rot. Bonds5

About 7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide

7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide (PubChem CID 167713855) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide
PubChem CID167713855
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c(CN(C)C)c(O)ccc12
InChIInChI=1S/C20H20FN3O3S/c1-22-19(27)16-13-8-9-15(25)14(10-24(2)3)17(13)28-20(16)23-18(26)11-4-6-12(21)7-5-11/h4-9,25H,10H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyDHOIAOLEBYXXNI-UHFFFAOYSA-N
XLogP3.42
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-6-(diethylaminomethyl)-7-hydroxy-N-methyl-1-benzothiophene-3-carboxamide;hydrochloride
CID 162650141
N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-6-hydroxy-1-benzothiophene-2-carboxamide
CID 44296288
2-(2-hydroxyphenyl)-3-methyl-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 660280
N-benzyl-2-[(2-hydroxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 145965517
2-(2-hydroxy-5-methylphenyl)-5,6-dimethyl-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one
CID 4535835
Ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 168010640
7-Tert-butyl-2-(2-hydroxy-5-methylphenyl)-1,2,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4-ol
CID 3545168
2-(2-hydroxy-3-methylphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 3623530
Ethyl 7-[(dimethylamino)methyl]-6-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 167713885
6-Hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxamide
CID 169489500
Ethyl 6-hydroxy-2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 169489528
Ethyl 6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 170454005

Frequently Asked Questions

What is the IUPAC name of 7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide?
The IUPAC name of 7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide (CID 167713855) is 7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for 7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide is CNC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c(CN(C)C)c(O)ccc12.
What is the InChIKey of 7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide?
The InChIKey is DHOIAOLEBYXXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-22-19(27)16-13-8-9-15(25)14(10-24(2)3)17(13)28-20(16)23-18(26)11-4-6-12(21)7-5-11/h4-9,25H,10H2,1-3H3,(H,22,27)(H,23,26).
What are the key properties of 7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide?
7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(dimethylamino)methyl]-2-[(4-fluorobenzoyl)amino]-6-hydroxy-N-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167713855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).