(2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide

C22H26FN3O2S2 — CID 27302355

IUPAC(2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)[C@@H](C)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C)C(C)C
InChIInChI=1S/C22H26FN3O2S2/c1-12(2)26(13(3)4)20(27)14(5)30-22-24-19-18(21(28)25(22)6)17(11-29-19)15-7-9-16(23)10-8-15/h7-14H,1-6H3/t14-/m1/s1
InChIKeyCHCBULBJMLNABR-CQSZACIVSA-N
MW447.60 g/mol
LogP4.93
Rot. Bonds6

About (2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide

(2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide (PubChem CID 27302355) has the molecular formula C22H26FN3O2S2 and a molecular weight of 447.60 g/mol. Its IUPAC name is (2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
PubChem CID27302355
Molecular FormulaC22H26FN3O2S2
Molecular Weight447.60 g/mol
Exact Mass447.15
IUPAC Name(2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)[C@@H](C)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C)C(C)C
InChIInChI=1S/C22H26FN3O2S2/c1-12(2)26(13(3)4)20(27)14(5)30-22-24-19-18(21(28)25(22)6)17(11-29-19)15-7-9-16(23)10-8-15/h7-14H,1-6H3/t14-/m1/s1
InChIKeyCHCBULBJMLNABR-CQSZACIVSA-N
XLogP4.93
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 1139851
6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 98417376
2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 3732788
2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 55309369
2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 91265517
(2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 8988383
5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 4880729
ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 29459076
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1139710
2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 46788064
propan-2-yl 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 7974020
5-(4-fluorophenyl)-3-methyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 4790684

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide?
The IUPAC name of (2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide (CID 27302355) is (2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for (2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for (2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide is CC(C)N(C(=O)[C@@H](C)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C)C(C)C.
What is the InChIKey of (2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide?
The InChIKey is CHCBULBJMLNABR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26FN3O2S2/c1-12(2)26(13(3)4)20(27)14(5)30-22-24-19-18(21(28)25(22)6)17(11-29-19)15-7-9-16(23)10-8-15/h7-14H,1-6H3/t14-/m1/s1.
What are the key properties of (2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide?
(2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide has a molecular weight of 447.60 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 27302355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).