(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide

C18H14ClN3O2S2 — CID 9112839

IUPAC(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C18H14ClN3O2S2/c19-13-6-7-14-12(8-13)9-15(24-14)16(23)20-17-21-22-18(26-17)25-10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,20,21,23)/t15-/m1/s1
InChIKeyQSXYOPXWLBSIFO-OAHLLOKOSA-N
MW403.92 g/mol
LogP4.43
Rot. Bonds5

About (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide

(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 9112839) has the molecular formula C18H14ClN3O2S2 and a molecular weight of 403.92 g/mol. Its IUPAC name is (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID9112839
Molecular FormulaC18H14ClN3O2S2
Molecular Weight403.92 g/mol
Exact Mass403.02
IUPAC Name(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C18H14ClN3O2S2/c19-13-6-7-14-12(8-13)9-15(24-14)16(23)20-17-21-22-18(26-17)25-10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,20,21,23)/t15-/m1/s1
InChIKeyQSXYOPXWLBSIFO-OAHLLOKOSA-N
XLogP4.43
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162110
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133265139
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125052581
5-chloro-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51295628
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199919
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100694068
(2S)-4-(benzenesulfonyl)-6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100533647
(2R)-4-(benzenesulfonyl)-6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100533657
5-chloro-N-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42893127
5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18090235
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide
CID 55997181
(2S)-5-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26693364

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide (CID 9112839) is (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1Cc2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is QSXYOPXWLBSIFO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H14ClN3O2S2/c19-13-6-7-14-12(8-13)9-15(24-14)16(23)20-17-21-22-18(26-17)25-10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,20,21,23)/t15-/m1/s1.
What are the key properties of (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 403.92 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9112839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).