2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide

C23H24N4OS2 — CID 17472322

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccccc1)NC1CCSc2ccccc21
InChIInChI=1S/C23H24N4OS2/c28-21(24-19-12-13-29-20-9-5-4-8-18(19)20)15-30-23-26-25-22(17-10-11-17)27(23)14-16-6-2-1-3-7-16/h1-9,17,19H,10-15H2,(H,24,28)
InChIKeyQNFWYQCQVZFIHW-UHFFFAOYSA-N
MW436.61 g/mol
LogP4.65
Rot. Bonds7

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide (PubChem CID 17472322) has the molecular formula C23H24N4OS2 and a molecular weight of 436.61 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
PubChem CID17472322
Molecular FormulaC23H24N4OS2
Molecular Weight436.61 g/mol
Exact Mass436.14
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccccc1)NC1CCSc2ccccc21
InChIInChI=1S/C23H24N4OS2/c28-21(24-19-12-13-29-20-9-5-4-8-18(19)20)15-30-23-26-25-22(17-10-11-17)27(23)14-16-6-2-1-3-7-16/h1-9,17,19H,10-15H2,(H,24,28)
InChIKeyQNFWYQCQVZFIHW-UHFFFAOYSA-N
XLogP4.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide (CID 17472322) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide is O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)NC1CCSc2ccccc21.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The InChIKey is QNFWYQCQVZFIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS2/c28-21(24-19-12-13-29-20-9-5-4-8-18(19)20)15-30-23-26-25-22(17-10-11-17)27(23)14-16-6-2-1-3-7-16/h1-9,17,19H,10-15H2,(H,24,28).
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide has a molecular weight of 436.61 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide is sourced from PubChem (CID 17472322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).