2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide

C25H24FN3O3S — CID 55689775

IUPAC2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide
SMILESCc1ccc(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C25H24FN3O3S/c1-14-7-10-21-17(11-14)13-22(33-21)25(32)29-28-23(30)16-9-8-15(2)20(12-16)27-24(31)18-5-3-4-6-19(18)26/h3-6,8-9,12-14H,7,10-11H2,1-2H3,(H,27,31)(H,28,30)(H,29,32)
InChIKeyFJWKYYRGNYQIBW-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.65
Rot. Bonds4

About 2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide

2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide (PubChem CID 55689775) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide
PubChem CID55689775
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide
SMILESCc1ccc(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C25H24FN3O3S/c1-14-7-10-21-17(11-14)13-22(33-21)25(32)29-28-23(30)16-9-8-15(2)20(12-16)27-24(31)18-5-3-4-6-19(18)26/h3-6,8-9,12-14H,7,10-11H2,1-2H3,(H,27,31)(H,28,30)(H,29,32)
InChIKeyFJWKYYRGNYQIBW-UHFFFAOYSA-N
XLogP4.65
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 9278230
2-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 55348325
(5R)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7750888
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea
CID 46437745
(6R)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1367067
(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2482559
3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(5R)-5-methyl-4,5-dihydro-1,2-oxazol-3-yl]benzamide
CID 97249445
N-[4-fluoro-3-(methanesulfonamido)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24685843
N-[2-(dimethylamino)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43063972
4-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]cyclohexane-1-carboxylic acid
CID 119230189
N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 110904718

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide (CID 55689775) is 2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide is Cc1ccc(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)cc1NC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide?
The InChIKey is FJWKYYRGNYQIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-14-7-10-21-17(11-14)13-22(33-21)25(32)29-28-23(30)16-9-8-15(2)20(12-16)27-24(31)18-5-3-4-6-19(18)26/h3-6,8-9,12-14H,7,10-11H2,1-2H3,(H,27,31)(H,28,30)(H,29,32).
What are the key properties of 2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide?
2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide has a molecular weight of 465.55 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 55689775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).