N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide

C19H17F2N3O2S — CID 3309479

IUPACN-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(SCc2cc(F)ccc2F)nc2ccccc2c1=O
InChIInChI=1S/C19H17F2N3O2S/c1-12(25)22-8-9-24-18(26)15-4-2-3-5-17(15)23-19(24)27-11-13-10-14(20)6-7-16(13)21/h2-7,10H,8-9,11H2,1H3,(H,22,25)
InChIKeyVXIBNEBECUPBDO-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.10
Rot. Bonds6

About N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide

N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide (PubChem CID 3309479) has the molecular formula C19H17F2N3O2S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
PubChem CID3309479
Molecular FormulaC19H17F2N3O2S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC NameN-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(SCc2cc(F)ccc2F)nc2ccccc2c1=O
InChIInChI=1S/C19H17F2N3O2S/c1-12(25)22-8-9-24-18(26)15-4-2-3-5-17(15)23-19(24)27-11-13-10-14(20)6-7-16(13)21/h2-7,10H,8-9,11H2,1H3,(H,22,25)
InChIKeyVXIBNEBECUPBDO-UHFFFAOYSA-N
XLogP3.10
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide (CID 3309479) is N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide is CC(=O)NCCn1c(SCc2cc(F)ccc2F)nc2ccccc2c1=O.
What is the InChIKey of N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
The InChIKey is VXIBNEBECUPBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2S/c1-12(25)22-8-9-24-18(26)15-4-2-3-5-17(15)23-19(24)27-11-13-10-14(20)6-7-16(13)21/h2-7,10H,8-9,11H2,1H3,(H,22,25).
What are the key properties of N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide has a molecular weight of 389.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide is sourced from PubChem (CID 3309479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).