3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene

C27H38O8P2S — CID 139615895

IUPAC3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
SMILESCCOP(=O)(OCC)C(CCc1c(-c2ccc(OC)cc2)sc2cc(OC)ccc12)P(=O)(OCC)OCC
InChIInChI=1S/C27H38O8P2S/c1-7-32-36(28,33-8-2)26(37(29,34-9-3)35-10-4)18-17-24-23-16-15-22(31-6)19-25(23)38-27(24)20-11-13-21(30-5)14-12-20/h11-16,19,26H,7-10,17-18H2,1-6H3
InChIKeyXYECOIDRIHRNRU-UHFFFAOYSA-N
MW584.61 g/mol
LogP8.38
Rot. Bonds16

About 3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene

3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene (PubChem CID 139615895) has the molecular formula C27H38O8P2S and a molecular weight of 584.61 g/mol. Its IUPAC name is 3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene.

Molecular Properties

Compound Name3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
PubChem CID139615895
Molecular FormulaC27H38O8P2S
Molecular Weight584.61 g/mol
Exact Mass584.18
IUPAC Name3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
SMILESCCOP(=O)(OCC)C(CCc1c(-c2ccc(OC)cc2)sc2cc(OC)ccc12)P(=O)(OCC)OCC
InChIInChI=1S/C27H38O8P2S/c1-7-32-36(28,33-8-2)26(37(29,34-9-3)35-10-4)18-17-24-23-16-15-22(31-6)19-25(23)38-27(24)20-11-13-21(30-5)14-12-20/h11-16,19,26H,7-10,17-18H2,1-6H3
InChIKeyXYECOIDRIHRNRU-UHFFFAOYSA-N
XLogP8.38
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene?
The IUPAC name of 3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene (CID 139615895) is 3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene.
What is the SMILES notation for 3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene?
The canonical SMILES for 3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene is CCOP(=O)(OCC)C(CCc1c(-c2ccc(OC)cc2)sc2cc(OC)ccc12)P(=O)(OCC)OCC.
What is the InChIKey of 3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene?
The InChIKey is XYECOIDRIHRNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O8P2S/c1-7-32-36(28,33-8-2)26(37(29,34-9-3)35-10-4)18-17-24-23-16-15-22(31-6)19-25(23)38-27(24)20-11-13-21(30-5)14-12-20/h11-16,19,26H,7-10,17-18H2,1-6H3.
What are the key properties of 3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene?
3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene has a molecular weight of 584.61 g/mol, XLogP of 8.38, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-bis(diethoxyphosphoryl)propyl]-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene is sourced from PubChem (CID 139615895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).