6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H31FN2O2S — CID 4054862

IUPAC6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCN(CC)C(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C24H31FN2O2S/c1-6-27(7-2)23(29)20-17-13-12-15(24(3,4)5)14-19(17)30-22(20)26-21(28)16-10-8-9-11-18(16)25/h8-11,15H,6-7,12-14H2,1-5H3,(H,26,28)
InChIKeyKZNZFFWQLLPOQM-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.77
Rot. Bonds5

About 6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4054862) has the molecular formula C24H31FN2O2S and a molecular weight of 430.59 g/mol. Its IUPAC name is 6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4054862
Molecular FormulaC24H31FN2O2S
Molecular Weight430.59 g/mol
Exact Mass430.21
IUPAC Name6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCN(CC)C(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C24H31FN2O2S/c1-6-27(7-2)23(29)20-17-13-12-15(24(3,4)5)14-19(17)30-22(20)26-21(28)16-10-8-9-11-18(16)25/h8-11,15H,6-7,12-14H2,1-5H3,(H,26,28)
InChIKeyKZNZFFWQLLPOQM-UHFFFAOYSA-N
XLogP5.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4054862) is 6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCN(CC)C(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of 6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KZNZFFWQLLPOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2S/c1-6-27(7-2)23(29)20-17-13-12-15(24(3,4)5)14-19(17)30-22(20)26-21(28)16-10-8-9-11-18(16)25/h8-11,15H,6-7,12-14H2,1-5H3,(H,26,28).
What are the key properties of 6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 430.59 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N,N-diethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4054862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).