2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide

C21H23N3O3S2 — CID 18074706

IUPAC2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2cccc(OC)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H23N3O3S2/c1-5-9-24-20(26)18-13(2)14(3)29-19(18)23-21(24)28-12-17(25)22-11-15-7-6-8-16(10-15)27-4/h5-8,10H,1,9,11-12H2,2-4H3,(H,22,25)
InChIKeyYMPSPIDRSLJJKT-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.68
Rot. Bonds8

About 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide

2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 18074706) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID18074706
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2cccc(OC)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H23N3O3S2/c1-5-9-24-20(26)18-13(2)14(3)29-19(18)23-21(24)28-12-17(25)22-11-15-7-6-8-16(10-15)27-4/h5-8,10H,1,9,11-12H2,2-4H3,(H,22,25)
InChIKeyYMPSPIDRSLJJKT-UHFFFAOYSA-N
XLogP3.68
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 112814038
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2099275
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 3383063
methyl 3-[(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7885993
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1076148
N-(3-acetylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35654411
N-butyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589500
N-(2-benzylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2086034
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 2589532
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 2999893
N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 3941366
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 7558143

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide (CID 18074706) is 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide is C=CCn1c(SCC(=O)NCc2cccc(OC)c2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is YMPSPIDRSLJJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-5-9-24-20(26)18-13(2)14(3)29-19(18)23-21(24)28-12-17(25)22-11-15-7-6-8-16(10-15)27-4/h5-8,10H,1,9,11-12H2,2-4H3,(H,22,25).
What are the key properties of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide?
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 429.57 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 18074706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).