(2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C22H17FN4O2S — CID 41399846

IUPAC(2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccnc(-n2c(S[C@H](C(N)=O)c3ccc(F)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H17FN4O2S/c1-13-10-11-25-18(12-13)27-21(29)16-4-2-3-5-17(16)26-22(27)30-19(20(24)28)14-6-8-15(23)9-7-14/h2-12,19H,1H3,(H2,24,28)/t19-/m0/s1
InChIKeyAMOIPHWUYBQDBN-IBGZPJMESA-N
MW420.47 g/mol
LogP3.55
Rot. Bonds5

About (2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

(2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 41399846) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID41399846
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name(2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccnc(-n2c(S[C@H](C(N)=O)c3ccc(F)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H17FN4O2S/c1-13-10-11-25-18(12-13)27-21(29)16-4-2-3-5-17(16)26-22(27)30-19(20(24)28)14-6-8-15(23)9-7-14/h2-12,19H,1H3,(H2,24,28)/t19-/m0/s1
InChIKeyAMOIPHWUYBQDBN-IBGZPJMESA-N
XLogP3.55
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 16601141
(2R)-2-(4-fluorophenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41399900
(2S)-N-carbamoyl-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 40572030
N-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55321725
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 40571977
N-(2-methylpropyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40572002
3-(4-methyl-2-pyridinyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 17403691
N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40571986
tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 40571999
3-(4-methyl-2-pyridinyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 17404456
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 24604128
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 46690378

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of (2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 41399846) is (2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccnc(-n2c(S[C@H](C(N)=O)c3ccc(F)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is AMOIPHWUYBQDBN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17FN4O2S/c1-13-10-11-25-18(12-13)27-21(29)16-4-2-3-5-17(16)26-22(27)30-19(20(24)28)14-6-8-15(23)9-7-14/h2-12,19H,1H3,(H2,24,28)/t19-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
(2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 420.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 41399846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).