methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate

C20H21N3O4S — CID 24684276

IUPACmethyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)c1C
InChIInChI=1S/C20H21N3O4S/c1-11-13(3)28-18-17(11)19(25)23(10-21-18)9-8-16(24)22-15-7-5-6-14(12(15)2)20(26)27-4/h5-7,10H,8-9H2,1-4H3,(H,22,24)
InChIKeyOOCZEAXGLZCTJW-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.20
Rot. Bonds5

About methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate

methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate (PubChem CID 24684276) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate
PubChem CID24684276
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namemethyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)c1C
InChIInChI=1S/C20H21N3O4S/c1-11-13(3)28-18-17(11)19(25)23(10-21-18)9-8-16(24)22-15-7-5-6-14(12(15)2)20(26)27-4/h5-7,10H,8-9H2,1-4H3,(H,22,24)
InChIKeyOOCZEAXGLZCTJW-UHFFFAOYSA-N
XLogP3.20
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate with MolForge

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Related Compounds

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 16618781
2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide
CID 31117601
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18148540
N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 30292543
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 16616378
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(4-methoxyphenoxy)-3-pyridinyl]propanamide
CID 55661375
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 30884880
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-hydroxy-2-pyridinyl)propanamide
CID 18148881
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
N-(2-chloro-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16616506
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate
CID 16616473

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate (CID 24684276) is methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)c1C.
What is the InChIKey of methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate?
The InChIKey is OOCZEAXGLZCTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-11-13(3)28-18-17(11)19(25)23(10-21-18)9-8-16(24)22-15-7-5-6-14(12(15)2)20(26)27-4/h5-7,10H,8-9H2,1-4H3,(H,22,24).
What are the key properties of methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate?
methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate has a molecular weight of 399.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate is sourced from PubChem (CID 24684276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).