tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate

C30H39N2O8PS3 — CID 87900315

IUPACtert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate
SMILESCCOP(=O)(COc1cc(C)c(-c2cccc(S(=O)(=O)c3cc(C=NNC(=O)OC(C)(C)C)sc3SC)c2)c(C)c1)OCC
InChIInChI=1S/C30H39N2O8PS3/c1-9-38-41(34,39-10-2)19-37-23-14-20(3)27(21(4)15-23)22-12-11-13-25(16-22)44(35,36)26-17-24(43-28(26)42-8)18-31-32-29(33)40-30(5,6)7/h11-18H,9-10,19H2,1-8H3,(H,32,33)
InChIKeyDYFVJRLOTOWKHB-UHFFFAOYSA-N
MW682.82 g/mol
LogP8.05
Rot. Bonds13

About tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate

tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate (PubChem CID 87900315) has the molecular formula C30H39N2O8PS3 and a molecular weight of 682.82 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate
PubChem CID87900315
Molecular FormulaC30H39N2O8PS3
Molecular Weight682.82 g/mol
Exact Mass682.16
IUPAC Nametert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate
SMILESCCOP(=O)(COc1cc(C)c(-c2cccc(S(=O)(=O)c3cc(C=NNC(=O)OC(C)(C)C)sc3SC)c2)c(C)c1)OCC
InChIInChI=1S/C30H39N2O8PS3/c1-9-38-41(34,39-10-2)19-37-23-14-20(3)27(21(4)15-23)22-12-11-13-25(16-22)44(35,36)26-17-24(43-28(26)42-8)18-31-32-29(33)40-30(5,6)7/h11-18H,9-10,19H2,1-8H3,(H,32,33)
InChIKeyDYFVJRLOTOWKHB-UHFFFAOYSA-N
XLogP8.05
TPSA129.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate (CID 87900315) is tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate is CCOP(=O)(COc1cc(C)c(-c2cccc(S(=O)(=O)c3cc(C=NNC(=O)OC(C)(C)C)sc3SC)c2)c(C)c1)OCC.
What is the InChIKey of tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate?
The InChIKey is DYFVJRLOTOWKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N2O8PS3/c1-9-38-41(34,39-10-2)19-37-23-14-20(3)27(21(4)15-23)22-12-11-13-25(16-22)44(35,36)26-17-24(43-28(26)42-8)18-31-32-29(33)40-30(5,6)7/h11-18H,9-10,19H2,1-8H3,(H,32,33).
What are the key properties of tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate?
tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate has a molecular weight of 682.82 g/mol, XLogP of 8.05, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate is sourced from PubChem (CID 87900315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).