N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C23H29N3O4S — CID 39970656

IUPACN-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCCCCOc1ccc(CNC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1OC
InChIInChI=1S/C23H29N3O4S/c1-5-6-11-30-18-8-7-17(12-19(18)29-4)13-24-20(27)9-10-26-14-25-22-21(23(26)28)15(2)16(3)31-22/h7-8,12,14H,5-6,9-11,13H2,1-4H3,(H,24,27)
InChIKeyLWYYMTHPGGOFDW-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.97
Rot. Bonds10

About N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 39970656) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID39970656
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCCCCOc1ccc(CNC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1OC
InChIInChI=1S/C23H29N3O4S/c1-5-6-11-30-18-8-7-17(12-19(18)29-4)13-24-20(27)9-10-26-14-25-22-21(23(26)28)15(2)16(3)31-22/h7-8,12,14H,5-6,9-11,13H2,1-4H3,(H,24,27)
InChIKeyLWYYMTHPGGOFDW-UHFFFAOYSA-N
XLogP3.97
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18148852
N-[(4-bromo-3-fluorophenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 86868028
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 18148555
N-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 46410572
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6871041
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-methoxy-3-(4-methoxyphenoxy)phenyl]propanamide
CID 24626194
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 18162909
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide
CID 24673304
N-[3-[[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55864436
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695
N-[(3,4-dimethoxyphenyl)methyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-ethylacetamide
CID 8576731
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 39970656) is N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is CCCCOc1ccc(CNC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1OC.
What is the InChIKey of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is LWYYMTHPGGOFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-5-6-11-30-18-8-7-17(12-19(18)29-4)13-24-20(27)9-10-26-14-25-22-21(23(26)28)15(2)16(3)31-22/h7-8,12,14H,5-6,9-11,13H2,1-4H3,(H,24,27).
What are the key properties of N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 443.57 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 39970656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).