2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate

C24H28FN3O6S — CID 130372568

IUPAC2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate
SMILESCOc1cc(OC)c(F)c(N(CCOS(C)=O)c2ccc3ncn(C4CCOCC4)c(=O)c3c2)c1
InChIInChI=1S/C24H28FN3O6S/c1-31-18-13-21(23(25)22(14-18)32-2)27(8-11-34-35(3)30)17-4-5-20-19(12-17)24(29)28(15-26-20)16-6-9-33-10-7-16/h4-5,12-16H,6-11H2,1-3H3
InChIKeyFDKUFMIUCLOWHK-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.35
Rot. Bonds9

About 2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate

2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate (PubChem CID 130372568) has the molecular formula C24H28FN3O6S and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate.

Molecular Properties

Compound Name2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate
PubChem CID130372568
Molecular FormulaC24H28FN3O6S
Molecular Weight505.57 g/mol
Exact Mass505.17
IUPAC Name2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate
SMILESCOc1cc(OC)c(F)c(N(CCOS(C)=O)c2ccc3ncn(C4CCOCC4)c(=O)c3c2)c1
InChIInChI=1S/C24H28FN3O6S/c1-31-18-13-21(23(25)22(14-18)32-2)27(8-11-34-35(3)30)17-4-5-20-19(12-17)24(29)28(15-26-20)16-6-9-33-10-7-16/h4-5,12-16H,6-11H2,1-3H3
InChIKeyFDKUFMIUCLOWHK-UHFFFAOYSA-N
XLogP3.35
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate?
The IUPAC name of 2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate (CID 130372568) is 2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate.
What is the SMILES notation for 2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate?
The canonical SMILES for 2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate is COc1cc(OC)c(F)c(N(CCOS(C)=O)c2ccc3ncn(C4CCOCC4)c(=O)c3c2)c1.
What is the InChIKey of 2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate?
The InChIKey is FDKUFMIUCLOWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O6S/c1-31-18-13-21(23(25)22(14-18)32-2)27(8-11-34-35(3)30)17-4-5-20-19(12-17)24(29)28(15-26-20)16-6-9-33-10-7-16/h4-5,12-16H,6-11H2,1-3H3.
What are the key properties of 2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate?
2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate has a molecular weight of 505.57 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3,5-dimethoxy-N-[3-(oxan-4-yl)-4-oxoquinazolin-6-yl]anilino)ethyl methanesulfinate is sourced from PubChem (CID 130372568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).