(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

C26H29NO6S — CID 42969585

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OCc1cc(=O)oc2cc(C)c(C(C)C)cc12
InChIInChI=1S/C26H29NO6S/c1-16(2)20-13-21-18(12-25(29)33-22(21)11-17(20)3)14-32-26(30)19-7-5-6-8-23(19)34-15-24(28)27-9-10-31-4/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,27,28)
InChIKeyWVIVZCKWHXVTNV-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.44
Rot. Bonds10

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42969585) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42969585
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCCNC(=O)CSc1ccccc1C(=O)OCc1cc(=O)oc2cc(C)c(C(C)C)cc12
InChIInChI=1S/C26H29NO6S/c1-16(2)20-13-21-18(12-25(29)33-22(21)11-17(20)3)14-32-26(30)19-7-5-6-8-23(19)34-15-24(28)27-9-10-31-4/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,27,28)
InChIKeyWVIVZCKWHXVTNV-UHFFFAOYSA-N
XLogP4.44
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 5039598
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CID 4647047
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate
CID 55379892
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate
CID 55884948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
2-propan-2-yloxyethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55356954
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 4654848
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18280215
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 3495143
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (CID 42969585) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is COCCNC(=O)CSc1ccccc1C(=O)OCc1cc(=O)oc2cc(C)c(C(C)C)cc12.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is WVIVZCKWHXVTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-16(2)20-13-21-18(12-25(29)33-22(21)11-17(20)3)14-32-26(30)19-7-5-6-8-23(19)34-15-24(28)27-9-10-31-4/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,27,28).
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 483.59 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42969585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).