6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H16F4N2O3S — CID 2984423

IUPAC6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1c(F)c(F)c(C(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)c(F)c1F
InChIInChI=1S/C18H16F4N2O3S/c1-6-3-4-7-8(5-6)28-18(9(7)16(23)25)24-17(26)10-11(19)13(21)15(27-2)14(22)12(10)20/h6H,3-5H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyDRBCBUUCIQNXIV-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.79
Rot. Bonds4

About 6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2984423) has the molecular formula C18H16F4N2O3S and a molecular weight of 416.40 g/mol. Its IUPAC name is 6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2984423
Molecular FormulaC18H16F4N2O3S
Molecular Weight416.40 g/mol
Exact Mass416.08
IUPAC Name6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1c(F)c(F)c(C(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)c(F)c1F
InChIInChI=1S/C18H16F4N2O3S/c1-6-3-4-7-8(5-6)28-18(9(7)16(23)25)24-17(26)10-11(19)13(21)15(27-2)14(22)12(10)20/h6H,3-5H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyDRBCBUUCIQNXIV-UHFFFAOYSA-N
XLogP3.79
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(6S)-2-[(2-methoxy-3-methylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7380334
2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
(6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673594
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
2-[(4-hydroxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4115298
(6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26019554
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylpyrazole-4-carboxamide
CID 4771760
6-methyl-2-[(3,4,5-triethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3148545
2-[(5-bromo-2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3656281
(6R)-6-methyl-2-(methylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7830829

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2984423) is 6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1c(F)c(F)c(C(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)c(F)c1F.
What is the InChIKey of 6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DRBCBUUCIQNXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O3S/c1-6-3-4-7-8(5-6)28-18(9(7)16(23)25)24-17(26)10-11(19)13(21)15(27-2)14(22)12(10)20/h6H,3-5H2,1-2H3,(H2,23,25)(H,24,26).
What are the key properties of 6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 416.40 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2984423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).