3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide

C21H20N4O3S3 — CID 60610176

IUPAC3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide
SMILESCc1nnc(SCc2c(C(=O)NCCCNC(=O)c3cccs3)oc3ccccc23)s1
InChIInChI=1S/C21H20N4O3S3/c1-13-24-25-21(31-13)30-12-15-14-6-2-3-7-16(14)28-18(15)20(27)23-10-5-9-22-19(26)17-8-4-11-29-17/h2-4,6-8,11H,5,9-10,12H2,1H3,(H,22,26)(H,23,27)
InChIKeyKJYKPVMCTHMNLT-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.50
Rot. Bonds9

About 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide

3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide (PubChem CID 60610176) has the molecular formula C21H20N4O3S3 and a molecular weight of 472.62 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide
PubChem CID60610176
Molecular FormulaC21H20N4O3S3
Molecular Weight472.62 g/mol
Exact Mass472.07
IUPAC Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide
SMILESCc1nnc(SCc2c(C(=O)NCCCNC(=O)c3cccs3)oc3ccccc23)s1
InChIInChI=1S/C21H20N4O3S3/c1-13-24-25-21(31-13)30-12-15-14-6-2-3-7-16(14)28-18(15)20(27)23-10-5-9-22-19(26)17-8-4-11-29-17/h2-4,6-8,11H,5,9-10,12H2,1H3,(H,22,26)(H,23,27)
InChIKeyKJYKPVMCTHMNLT-UHFFFAOYSA-N
XLogP4.50
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-pentyl-1-benzofuran-2-carboxamide
CID 39754491
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide
CID 52815216
N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 71880908
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 36749641
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 86977795
N-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 56503416
N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120831036
N-(1H-pyrazol-5-ylmethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 47082031
N-(cyclopropylmethyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 30752511
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone
CID 52516268
N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 86972742
N-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 33101071

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide (CID 60610176) is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide is Cc1nnc(SCc2c(C(=O)NCCCNC(=O)c3cccs3)oc3ccccc23)s1.
What is the InChIKey of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide?
The InChIKey is KJYKPVMCTHMNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S3/c1-13-24-25-21(31-13)30-12-15-14-6-2-3-7-16(14)28-18(15)20(27)23-10-5-9-22-19(26)17-8-4-11-29-17/h2-4,6-8,11H,5,9-10,12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide?
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide has a molecular weight of 472.62 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 60610176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).