2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C30H24N4O3S2 — CID 98409390

IUPAC2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1-n1c(S[C@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C30H24N4O3S2/c1-3-37-24-16-10-9-15-23(24)34-29(36)20-13-7-8-14-22(20)31-30(34)39-18(2)26-32-27(35)25-21(17-38-28(25)33-26)19-11-5-4-6-12-19/h4-18H,3H2,1-2H3,(H,32,33,35)/t18-/m1/s1
InChIKeyIYYQZJASXUZVPV-GOSISDBHSA-N
MW552.68 g/mol
LogP6.60
Rot. Bonds7

About 2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 98409390) has the molecular formula C30H24N4O3S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID98409390
Molecular FormulaC30H24N4O3S2
Molecular Weight552.68 g/mol
Exact Mass552.13
IUPAC Name2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1-n1c(S[C@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C30H24N4O3S2/c1-3-37-24-16-10-9-15-23(24)34-29(36)20-13-7-8-14-22(20)31-30(34)39-18(2)26-32-27(35)25-21(17-38-28(25)33-26)19-11-5-4-6-12-19/h4-18H,3H2,1-2H3,(H,32,33,35)/t18-/m1/s1
InChIKeyIYYQZJASXUZVPV-GOSISDBHSA-N
XLogP6.60
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41449853
5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 135938658
2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2102879
2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2118683
4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 9329481
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one
CID 2595210
ethyl (2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetate
CID 40854555
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 852970
2-(2-naphthalen-1-yloxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 23411501
[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate
CID 30064866
N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24512322
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112782058

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 98409390) is 2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CCOc1ccccc1-n1c(S[C@H](C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IYYQZJASXUZVPV-GOSISDBHSA-N. The full InChI is InChI=1S/C30H24N4O3S2/c1-3-37-24-16-10-9-15-23(24)34-29(36)20-13-7-8-14-22(20)31-30(34)39-18(2)26-32-27(35)25-21(17-38-28(25)33-26)19-11-5-4-6-12-19/h4-18H,3H2,1-2H3,(H,32,33,35)/t18-/m1/s1.
What are the key properties of 2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 552.68 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 98409390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).