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

C22H27N3O3S2 — CID 86889120

IUPAC3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide
SMILESCOc1ccccc1SCC(C)CNC(=O)CCn1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C22H27N3O3S2/c1-14(12-29-18-8-6-5-7-17(18)28-4)11-23-19(26)9-10-25-13-24-21-20(22(25)27)15(2)16(3)30-21/h5-8,13-14H,9-12H2,1-4H3,(H,23,26)
InChIKeyNEVKPIRYTAENLW-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.02
Rot. Bonds9

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

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide (PubChem CID 86889120) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide
PubChem CID86889120
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide
SMILESCOc1ccccc1SCC(C)CNC(=O)CCn1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C22H27N3O3S2/c1-14(12-29-18-8-6-5-7-17(18)28-4)11-23-19(26)9-10-25-13-24-21-20(22(25)27)15(2)16(3)30-21/h5-8,13-14H,9-12H2,1-4H3,(H,23,26)
InChIKeyNEVKPIRYTAENLW-UHFFFAOYSA-N
XLogP4.02
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide
CID 46536850
propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate
CID 55512341
N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide
CID 43042492
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39970656
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 18148555
N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 30292543
N-[1-(4-chlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16618937
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-(3-hydroxy-2-pyridinyl)propanamide
CID 18148881
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 86892804

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide?
The IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide (CID 86889120) is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide is COc1ccccc1SCC(C)CNC(=O)CCn1cnc2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide?
The InChIKey is NEVKPIRYTAENLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-14(12-29-18-8-6-5-7-17(18)28-4)11-23-19(26)9-10-25-13-24-21-20(22(25)27)15(2)16(3)30-21/h5-8,13-14H,9-12H2,1-4H3,(H,23,26).
What are the key properties of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide?
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide has a molecular weight of 445.61 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide is sourced from PubChem (CID 86889120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).