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

C20H24N2O5S — CID 2102981

IUPAC2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc(OC)c1OC
InChIInChI=1S/C20H24N2O5S/c1-25-13-8-11(9-14(26-2)18(13)27-3)10-16(23)22-20-17(19(21)24)12-6-4-5-7-15(12)28-20/h8-9H,4-7,10H2,1-3H3,(H2,21,24)(H,22,23)
InChIKeyAVBPZMOBXAIUMV-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.93
Rot. Bonds7

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

2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2102981) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2102981
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc(OC)c1OC
InChIInChI=1S/C20H24N2O5S/c1-25-13-8-11(9-14(26-2)18(13)27-3)10-16(23)22-20-17(19(21)24)12-6-4-5-7-15(12)28-20/h8-9H,4-7,10H2,1-3H3,(H2,21,24)(H,22,23)
InChIKeyAVBPZMOBXAIUMV-UHFFFAOYSA-N
XLogP2.93
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2102981) is 2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc(OC)c1OC.
What is the InChIKey of 2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is AVBPZMOBXAIUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-25-13-8-11(9-14(26-2)18(13)27-3)10-16(23)22-20-17(19(21)24)12-6-4-5-7-15(12)28-20/h8-9H,4-7,10H2,1-3H3,(H2,21,24)(H,22,23).
What are the key properties of 2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2102981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).