(2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide

C21H23N3O2S2 — CID 8988383

IUPAC(2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](C)Sc1nc2scc(-c3ccc(C)c(C)c3)c2c(=O)n1C
InChIInChI=1S/C21H23N3O2S2/c1-6-9-22-18(25)14(4)28-21-23-19-17(20(26)24(21)5)16(11-27-19)15-8-7-12(2)13(3)10-15/h6-8,10-11,14H,1,9H2,2-5H3,(H,22,25)/t14-/m1/s1
InChIKeyPKAFWHWLAXXVMT-CQSZACIVSA-N
MW413.57 g/mol
LogP4.06
Rot. Bonds6

About (2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide

(2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide (PubChem CID 8988383) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is (2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide
PubChem CID8988383
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name(2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](C)Sc1nc2scc(-c3ccc(C)c(C)c3)c2c(=O)n1C
InChIInChI=1S/C21H23N3O2S2/c1-6-9-22-18(25)14(4)28-21-23-19-17(20(26)24(21)5)16(11-27-19)15-8-7-12(2)13(3)10-15/h6-8,10-11,14H,1,9H2,2-5H3,(H,22,25)/t14-/m1/s1
InChIKeyPKAFWHWLAXXVMT-CQSZACIVSA-N
XLogP4.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 46788064
2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-ethylacetamide
CID 41297862
propan-2-yl 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 7974020
5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one
CID 112778487
2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 44640440
N-(2,5-dimethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 44641127
2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 41297871
5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one
CID 112778488
(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
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 51235906
N-(2-phenylethyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46623584
2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 44640427

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
The IUPAC name of (2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide (CID 8988383) is (2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide.
What is the SMILES notation for (2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
The canonical SMILES for (2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide is C=CCNC(=O)[C@@H](C)Sc1nc2scc(-c3ccc(C)c(C)c3)c2c(=O)n1C.
What is the InChIKey of (2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
The InChIKey is PKAFWHWLAXXVMT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-6-9-22-18(25)14(4)28-21-23-19-17(20(26)24(21)5)16(11-27-19)15-8-7-12(2)13(3)10-15/h6-8,10-11,14H,1,9H2,2-5H3,(H,22,25)/t14-/m1/s1.
What are the key properties of (2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide?
(2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide has a molecular weight of 413.57 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 8988383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).