[1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid

C13H18NO7PS — CID 88836181

IUPAC[1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid
SMILESCOc1ccc(COC(=O)C(NC(=O)S)P(=O)(OC)OC)cc1
InChIInChI=1S/C13H18NO7PS/c1-18-10-6-4-9(5-7-10)8-21-12(15)11(14-13(16)23)22(17,19-2)20-3/h4-7,11H,8H2,1-3H3,(H2,14,16,23)
InChIKeyLUSRXLDDJFBHTO-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.19
Rot. Bonds8

About [1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid

[1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid (PubChem CID 88836181) has the molecular formula C13H18NO7PS and a molecular weight of 363.33 g/mol. Its IUPAC name is [1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid.

Molecular Properties

Compound Name[1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid
PubChem CID88836181
Molecular FormulaC13H18NO7PS
Molecular Weight363.33 g/mol
Exact Mass363.05
IUPAC Name[1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid
SMILESCOc1ccc(COC(=O)C(NC(=O)S)P(=O)(OC)OC)cc1
InChIInChI=1S/C13H18NO7PS/c1-18-10-6-4-9(5-7-10)8-21-12(15)11(14-13(16)23)22(17,19-2)20-3/h4-7,11H,8H2,1-3H3,(H2,14,16,23)
InChIKeyLUSRXLDDJFBHTO-UHFFFAOYSA-N
XLogP2.19
TPSA100.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
CID 61304102
(4-methoxyphenyl)methyl N-(1-diethoxyphosphorylethyl)carbamate
CID 131858581
(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513
N-[1-dimethoxyphosphoryl-2-(4-methoxyphenyl)-2-oxoethyl]acetamide
CID 135086403
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
(4-methoxyphenyl)methyl silylformate
CID 123289214
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363
(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
CID 65217996

Frequently Asked Questions

What is the IUPAC name of [1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid?
The IUPAC name of [1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid (CID 88836181) is [1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid.
What is the SMILES notation for [1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid?
The canonical SMILES for [1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid is COc1ccc(COC(=O)C(NC(=O)S)P(=O)(OC)OC)cc1.
What is the InChIKey of [1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid?
The InChIKey is LUSRXLDDJFBHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO7PS/c1-18-10-6-4-9(5-7-10)8-21-12(15)11(14-13(16)23)22(17,19-2)20-3/h4-7,11H,8H2,1-3H3,(H2,14,16,23).
What are the key properties of [1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid?
[1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid has a molecular weight of 363.33 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-dimethoxyphosphoryl-2-[(4-methoxyphenyl)methoxy]-2-oxoethyl]carbamothioic S-acid is sourced from PubChem (CID 88836181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).