3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one

C19H27ClNO5PS — CID 134117573

IUPAC3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one
SMILESCCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1CN(CC)CC
InChIInChI=1S/C19H27ClNO5PS/c1-6-21(7-2)12-15-16(26-27(28,23-8-3)24-9-4)11-10-14-13(5)17(20)19(22)25-18(14)15/h10-11H,6-9,12H2,1-5H3
InChIKeyBVSYZMRVFFAGCI-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.27
Rot. Bonds10

About 3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one

3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one (PubChem CID 134117573) has the molecular formula C19H27ClNO5PS and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one.

Molecular Properties

Compound Name3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one
PubChem CID134117573
Molecular FormulaC19H27ClNO5PS
Molecular Weight447.92 g/mol
Exact Mass447.10
IUPAC Name3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one
SMILESCCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1CN(CC)CC
InChIInChI=1S/C19H27ClNO5PS/c1-6-21(7-2)12-15-16(26-27(28,23-8-3)24-9-4)11-10-14-13(5)17(20)19(22)25-18(14)15/h10-11H,6-9,12H2,1-5H3
InChIKeyBVSYZMRVFFAGCI-UHFFFAOYSA-N
XLogP5.27
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate
CID 882078
3-chloro-7-[dimethylamino(ethoxy)phosphoryl]oxy-4-methylchromen-2-one
CID 11695905
methyl 2-[8-(diethylaminomethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
CID 6603244
3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one
CID 14068749
3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one
CID 102598099
7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one
CID 10618237
ethyl 2-(7-diethoxyphosphinothioyloxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 134111690
3-[2-(diethylamino)ethyl]-4,8-dimethyl-7-propoxychromene-2-thione
CID 142111777
2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N,N-dimethylacetamide
CID 889425
9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one
CID 11087264
3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 11307
(2,4-dichlorophenoxy)-ethoxy-methoxy-sulfanylidene-λ5-phosphane
CID 100976953

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one?
The IUPAC name of 3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one (CID 134117573) is 3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one.
What is the SMILES notation for 3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one?
The canonical SMILES for 3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one is CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1CN(CC)CC.
What is the InChIKey of 3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one?
The InChIKey is BVSYZMRVFFAGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClNO5PS/c1-6-21(7-2)12-15-16(26-27(28,23-8-3)24-9-4)11-10-14-13(5)17(20)19(22)25-18(14)15/h10-11H,6-9,12H2,1-5H3.
What are the key properties of 3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one?
3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one has a molecular weight of 447.92 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-diethoxyphosphinothioyloxy-8-(diethylaminomethyl)-4-methylchromen-2-one is sourced from PubChem (CID 134117573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).