(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate

C26H19NO4S — CID 5253307

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCc1ccc2c(COC(=O)c3cc(-c4cccs4)nc4ccccc34)cc(=O)oc2c1C
InChIInChI=1S/C26H19NO4S/c1-15-9-10-18-17(12-24(28)31-25(18)16(15)2)14-30-26(29)20-13-22(23-8-5-11-32-23)27-21-7-4-3-6-19(20)21/h3-13H,14H2,1-2H3
InChIKeyFZTWCARYNZPSPG-UHFFFAOYSA-N
MW441.51 g/mol
LogP6.04
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 5253307) has the molecular formula C26H19NO4S and a molecular weight of 441.51 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID5253307
Molecular FormulaC26H19NO4S
Molecular Weight441.51 g/mol
Exact Mass441.10
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCc1ccc2c(COC(=O)c3cc(-c4cccs4)nc4ccccc34)cc(=O)oc2c1C
InChIInChI=1S/C26H19NO4S/c1-15-9-10-18-17(12-24(28)31-25(18)16(15)2)14-30-26(29)20-13-22(23-8-5-11-32-23)27-21-7-4-3-6-19(20)21/h3-13H,14H2,1-2H3
InChIKeyFZTWCARYNZPSPG-UHFFFAOYSA-N
XLogP6.04
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 4644639
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4235611
(7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3477697
(4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate
CID 7807552
(7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4315266
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4666775
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 16526320
[2-(3-methoxypropylamino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 8661698
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2098293
[2-(4-fluorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 1218252
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2693325

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate (CID 5253307) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate is Cc1ccc2c(COC(=O)c3cc(-c4cccs4)nc4ccccc34)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is FZTWCARYNZPSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO4S/c1-15-9-10-18-17(12-24(28)31-25(18)16(15)2)14-30-26(29)20-13-22(23-8-5-11-32-23)27-21-7-4-3-6-19(20)21/h3-13H,14H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 5253307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).