4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one

C17H14N4O3S2 — CID 7272635

IUPAC4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc(-c4cccs4)n3N)cc(=O)oc2c1
InChIInChI=1S/C17H14N4O3S2/c1-23-11-4-5-12-10(7-15(22)24-13(12)8-11)9-26-17-20-19-16(21(17)18)14-3-2-6-25-14/h2-8H,9,18H2,1H3
InChIKeyILFMDTVQECKIDR-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.13
Rot. Bonds5

About 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one

4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one (PubChem CID 7272635) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one
PubChem CID7272635
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc(-c4cccs4)n3N)cc(=O)oc2c1
InChIInChI=1S/C17H14N4O3S2/c1-23-11-4-5-12-10(7-15(22)24-13(12)8-11)9-26-17-20-19-16(21(17)18)14-3-2-6-25-14/h2-8H,9,18H2,1H3
InChIKeyILFMDTVQECKIDR-UHFFFAOYSA-N
XLogP3.13
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one (CID 7272635) is 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one is COc1ccc2c(CSc3nnc(-c4cccs4)n3N)cc(=O)oc2c1.
What is the InChIKey of 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The InChIKey is ILFMDTVQECKIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c1-23-11-4-5-12-10(7-15(22)24-13(12)8-11)9-26-17-20-19-16(21(17)18)14-3-2-6-25-14/h2-8H,9,18H2,1H3.
What are the key properties of 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one?
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one has a molecular weight of 386.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 7272635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).