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

C20H21N5O2S2 — CID 2194561

IUPACN-benzyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(CSc1ncn[nH]1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
InChIInChI=1S/C20H21N5O2S2/c26-16(11-28-20-22-12-23-25-20)24-19-17(14-8-4-5-9-15(14)29-19)18(27)21-10-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H,21,27)(H,24,26)(H,22,23,25)
InChIKeyXWQLJNVRBNPMNR-UHFFFAOYSA-N
MW427.56 g/mol
LogP3.41
Rot. Bonds7

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

N-benzyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2194561) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is N-benzyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2194561
Molecular FormulaC20H21N5O2S2
Molecular Weight427.56 g/mol
Exact Mass427.11
IUPAC NameN-benzyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(CSc1ncn[nH]1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
InChIInChI=1S/C20H21N5O2S2/c26-16(11-28-20-22-12-23-25-20)24-19-17(14-8-4-5-9-15(14)29-19)18(27)21-10-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H,21,27)(H,24,26)(H,22,23,25)
InChIKeyXWQLJNVRBNPMNR-UHFFFAOYSA-N
XLogP3.41
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-benzyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2194561) is N-benzyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-benzyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(CSc1ncn[nH]1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2.
What is the InChIKey of N-benzyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XWQLJNVRBNPMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c26-16(11-28-20-22-12-23-25-20)24-19-17(14-8-4-5-9-15(14)29-19)18(27)21-10-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H,21,27)(H,24,26)(H,22,23,25).
What are the key properties of N-benzyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-benzyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 427.56 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2194561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).