N-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

C21H22N2O2S2 — CID 8895227

IUPACN-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESC#CC(CC)(CC)NC(=O)c1oc2ccccc2c1CSc1nc(C)cs1
InChIInChI=1S/C21H22N2O2S2/c1-5-21(6-2,7-3)23-19(24)18-16(13-27-20-22-14(4)12-26-20)15-10-8-9-11-17(15)25-18/h1,8-12H,6-7,13H2,2-4H3,(H,23,24)
InChIKeyFOSKPKQZKBWRBK-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.41
Rot. Bonds7

About N-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

N-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 8895227) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
PubChem CID8895227
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC NameN-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESC#CC(CC)(CC)NC(=O)c1oc2ccccc2c1CSc1nc(C)cs1
InChIInChI=1S/C21H22N2O2S2/c1-5-21(6-2,7-3)23-19(24)18-16(13-27-20-22-14(4)12-26-20)15-10-8-9-11-17(15)25-18/h1,8-12H,6-7,13H2,2-4H3,(H,23,24)
InChIKeyFOSKPKQZKBWRBK-UHFFFAOYSA-N
XLogP5.41
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 8895227) is N-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is C#CC(CC)(CC)NC(=O)c1oc2ccccc2c1CSc1nc(C)cs1.
What is the InChIKey of N-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The InChIKey is FOSKPKQZKBWRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-5-21(6-2,7-3)23-19(24)18-16(13-27-20-22-14(4)12-26-20)15-10-8-9-11-17(15)25-18/h1,8-12H,6-7,13H2,2-4H3,(H,23,24).
What are the key properties of N-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
N-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpent-1-yn-3-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 8895227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).