[2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane

C32H40NO8PS — CID 142085583

IUPAC[2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane
SMILESCC.CCOP(Nc1cc(-c2sc3cccc(OC)c3c2C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC)OCC
InChIInChI=1S/C30H34NO8PS.C2H6/c1-8-38-40(39-9-2)31-20-15-18(13-14-21(20)33-3)30-27(26-22(34-4)11-10-12-25(26)41-30)28(32)19-16-23(35-5)29(37-7)24(17-19)36-6;1-2/h10-17,31H,8-9H2,1-7H3;1-2H3
InChIKeyJKWVFPVKSKWIIT-UHFFFAOYSA-N
MW629.71 g/mol
LogP8.58
Rot. Bonds14

About [2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane

[2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane (PubChem CID 142085583) has the molecular formula C32H40NO8PS and a molecular weight of 629.71 g/mol. Its IUPAC name is [2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane.

Molecular Properties

Compound Name[2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane
PubChem CID142085583
Molecular FormulaC32H40NO8PS
Molecular Weight629.71 g/mol
Exact Mass629.22
IUPAC Name[2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane
SMILESCC.CCOP(Nc1cc(-c2sc3cccc(OC)c3c2C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC)OCC
InChIInChI=1S/C30H34NO8PS.C2H6/c1-8-38-40(39-9-2)31-20-15-18(13-14-21(20)33-3)30-27(26-22(34-4)11-10-12-25(26)41-30)28(32)19-16-23(35-5)29(37-7)24(17-19)36-6;1-2/h10-17,31H,8-9H2,1-7H3;1-2H3
InChIKeyJKWVFPVKSKWIIT-UHFFFAOYSA-N
XLogP8.58
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane?
The IUPAC name of [2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane (CID 142085583) is [2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane.
What is the SMILES notation for [2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane?
The canonical SMILES for [2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane is CC.CCOP(Nc1cc(-c2sc3cccc(OC)c3c2C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC)OCC.
What is the InChIKey of [2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane?
The InChIKey is JKWVFPVKSKWIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34NO8PS.C2H6/c1-8-38-40(39-9-2)31-20-15-18(13-14-21(20)33-3)30-27(26-22(34-4)11-10-12-25(26)41-30)28(32)19-16-23(35-5)29(37-7)24(17-19)36-6;1-2/h10-17,31H,8-9H2,1-7H3;1-2H3.
What are the key properties of [2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane?
[2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane has a molecular weight of 629.71 g/mol, XLogP of 8.58, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethoxyphosphanylamino)-4-methoxyphenyl]-4-methoxy-1-benzothiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone;ethane is sourced from PubChem (CID 142085583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).