2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide

C25H24N4O4S — CID 31117601

IUPAC2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccccc2NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)c1
InChIInChI=1S/C25H24N4O4S/c1-15-16(2)34-24-22(15)25(32)29(14-26-24)12-11-21(30)28-20-10-5-4-9-19(20)23(31)27-17-7-6-8-18(13-17)33-3/h4-10,13-14H,11-12H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyZIKSMWXECLAIGO-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.36
Rot. Bonds7

About 2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide

2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide (PubChem CID 31117601) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound Name2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide
PubChem CID31117601
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccccc2NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)c1
InChIInChI=1S/C25H24N4O4S/c1-15-16(2)34-24-22(15)25(32)29(14-26-24)12-11-21(30)28-20-10-5-4-9-19(20)23(31)27-17-7-6-8-18(13-17)33-3/h4-10,13-14H,11-12H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyZIKSMWXECLAIGO-UHFFFAOYSA-N
XLogP4.36
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate
CID 24684276
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 16618781
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(4-methoxyphenoxy)-3-pyridinyl]propanamide
CID 55661375
3-ethyl-N-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5142859
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-[4-methoxy-3-(4-methoxyphenoxy)phenyl]propanamide
CID 24626194
N-(3-methoxyphenyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 25489340
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide
CID 24673304
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 30884880
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18148540
[3-(propylcarbamoylamino)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 56528409
N-(2-chloro-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16616506

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide?
The IUPAC name of 2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide (CID 31117601) is 2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide.
What is the SMILES notation for 2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide?
The canonical SMILES for 2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide is COc1cccc(NC(=O)c2ccccc2NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)c1.
What is the InChIKey of 2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide?
The InChIKey is ZIKSMWXECLAIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-15-16(2)34-24-22(15)25(32)29(14-26-24)12-11-21(30)28-20-10-5-4-9-19(20)23(31)27-17-7-6-8-18(13-17)33-3/h4-10,13-14H,11-12H2,1-3H3,(H,27,31)(H,28,30).
What are the key properties of 2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide?
2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide has a molecular weight of 476.56 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 31117601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).