6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one

C19H16ClN3O2S3 — CID 46664711

About 6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one

6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one (PubChem CID 46664711) has the molecular formula C19H16ClN3O2S3 and a molecular weight of 450.01 g/mol. Its IUPAC name is 6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
• PubChem CID: 46664711
• Molecular Formula: C19H16ClN3O2S3
• Molecular Weight: 450.01 g/mol
• Exact Mass: 449.01
• IUPAC Name: 6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
• SMILES: Cc1cc2oc(=O)cc(CSc3nnc(NCCc4cccs4)s3)c2cc1Cl
• InChI: InChI=1S/C19H16ClN3O2S3/c1-11-7-16-14(9-15(11)20)12(8-17(24)25-16)10-27-19-23-22-18(28-19)21-5-4-13-3-2-6-26-13/h2-3,6-9H,4-5,10H2,1H3,(H,21,22)
• InChIKey: PYMNSCSYCPNUFQ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.01
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?

The IUPAC name of 6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one (CID 46664711) is 6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one.

What is the SMILES notation for 6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?

The canonical SMILES for 6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one is Cc1cc2oc(=O)cc(CSc3nnc(NCCc4cccs4)s3)c2cc1Cl.

What is the InChIKey of 6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?

The InChIKey is PYMNSCSYCPNUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S3/c1-11-7-16-14(9-15(11)20)12(8-17(24)25-16)10-27-19-23-22-18(28-19)21-5-4-13-3-2-6-26-13/h2-3,6-9H,4-5,10H2,1H3,(H,21,22).

What are the key properties of 6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?

6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 450.01 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 46664711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).