N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H23FN2O2S — CID 16559639

IUPACN-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Cc1cccc(F)c1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
InChIInChI=1S/C24H23FN2O2S/c25-18-10-6-9-17(13-18)14-21(28)27-24-22(19-11-4-5-12-20(19)30-24)23(29)26-15-16-7-2-1-3-8-16/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,26,29)(H,27,28)
InChIKeyOFJBROZRSKLVKN-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.88
Rot. Bonds6

About N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 16559639) has the molecular formula C24H23FN2O2S and a molecular weight of 422.53 g/mol. Its IUPAC name is N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID16559639
Molecular FormulaC24H23FN2O2S
Molecular Weight422.53 g/mol
Exact Mass422.15
IUPAC NameN-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Cc1cccc(F)c1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
InChIInChI=1S/C24H23FN2O2S/c25-18-10-6-9-17(13-18)14-21(28)27-24-22(19-11-4-5-12-20(19)30-24)23(29)26-15-16-7-2-1-3-8-16/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,26,29)(H,27,28)
InChIKeyOFJBROZRSKLVKN-UHFFFAOYSA-N
XLogP4.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2276565
N-benzyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7472974
2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 17377101
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1496172
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-bromopyridine-3-carboxamide
CID 16559615
N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559656
N-butyl-2-[(2-naphthalen-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7536904
2-amino-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22133057
N-benzyl-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5047816
N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126063697
N-benzyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137071024
N-benzyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126416810

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 16559639) is N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Cc1cccc(F)c1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2.
What is the InChIKey of N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OFJBROZRSKLVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O2S/c25-18-10-6-9-17(13-18)14-21(28)27-24-22(19-11-4-5-12-20(19)30-24)23(29)26-15-16-7-2-1-3-8-16/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,26,29)(H,27,28).
What are the key properties of N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 16559639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).