(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate

C16H11ClO4S — CID 1121158

IUPAC(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate
SMILESCc1c(C)c2cc(Cl)c(OC(=O)c3cccs3)cc2oc1=O
InChIInChI=1S/C16H11ClO4S/c1-8-9(2)15(18)20-12-7-13(11(17)6-10(8)12)21-16(19)14-4-3-5-22-14/h3-7H,1-2H3
InChIKeyCQULJQUEONGJFV-UHFFFAOYSA-N
MW334.78 g/mol
LogP4.34
Rot. Bonds2

About (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate

(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate (PubChem CID 1121158) has the molecular formula C16H11ClO4S and a molecular weight of 334.78 g/mol. Its IUPAC name is (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate
PubChem CID1121158
Molecular FormulaC16H11ClO4S
Molecular Weight334.78 g/mol
Exact Mass334.01
IUPAC Name(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate
SMILESCc1c(C)c2cc(Cl)c(OC(=O)c3cccs3)cc2oc1=O
InChIInChI=1S/C16H11ClO4S/c1-8-9(2)15(18)20-12-7-13(11(17)6-10(8)12)21-16(19)14-4-3-5-22-14/h3-7H,1-2H3
InChIKeyCQULJQUEONGJFV-UHFFFAOYSA-N
XLogP4.34
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate
CID 1191210
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3759620
(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate
CID 718567
(2,4-dimethylphenyl) thiophene-2-carboxylate
CID 13404169
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472317
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
(2,6-dimethylphenyl) thiophene-2-carboxylate
CID 23010851
(6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate
CID 5093975
2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 23986916
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3715301
(2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554562
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate?
The IUPAC name of (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate (CID 1121158) is (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate.
What is the SMILES notation for (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate?
The canonical SMILES for (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate is Cc1c(C)c2cc(Cl)c(OC(=O)c3cccs3)cc2oc1=O.
What is the InChIKey of (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate?
The InChIKey is CQULJQUEONGJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO4S/c1-8-9(2)15(18)20-12-7-13(11(17)6-10(8)12)21-16(19)14-4-3-5-22-14/h3-7H,1-2H3.
What are the key properties of (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate?
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate has a molecular weight of 334.78 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) thiophene-2-carboxylate is sourced from PubChem (CID 1121158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).