2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C28H33N3O2S2 — CID 2553294

IUPAC2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(-n2c(SCC(=O)c3cc(C)n(CCC(C)C)c3C)nc3sc(C)c(C)c3c2=O)c1
InChIInChI=1S/C28H33N3O2S2/c1-16(2)11-12-30-18(4)14-23(20(30)6)24(32)15-34-28-29-26-25(19(5)21(7)35-26)27(33)31(28)22-10-8-9-17(3)13-22/h8-10,13-14,16H,11-12,15H2,1-7H3
InChIKeyLEIRVODHENPKCN-UHFFFAOYSA-N
MW507.73 g/mol
LogP6.81
Rot. Bonds8

About 2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one

2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 2553294) has the molecular formula C28H33N3O2S2 and a molecular weight of 507.73 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID2553294
Molecular FormulaC28H33N3O2S2
Molecular Weight507.73 g/mol
Exact Mass507.20
IUPAC Name2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(-n2c(SCC(=O)c3cc(C)n(CCC(C)C)c3C)nc3sc(C)c(C)c3c2=O)c1
InChIInChI=1S/C28H33N3O2S2/c1-16(2)11-12-30-18(4)14-23(20(30)6)24(32)15-34-28-29-26-25(19(5)21(7)35-26)27(33)31(28)22-10-8-9-17(3)13-22/h8-10,13-14,16H,11-12,15H2,1-7H3
InChIKeyLEIRVODHENPKCN-UHFFFAOYSA-N
XLogP6.81
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.73
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-benzyl-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2124688
3-(3-methylbutyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 7713133
N-[(2R)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589708
5,6-dimethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 39964266
2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 7896293
3-ethyl-2-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 41321162
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4262160
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4209255
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4785869
N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide
CID 2565616

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 2553294) is 2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1cccc(-n2c(SCC(=O)c3cc(C)n(CCC(C)C)c3C)nc3sc(C)c(C)c3c2=O)c1.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LEIRVODHENPKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S2/c1-16(2)11-12-30-18(4)14-23(20(30)6)24(32)15-34-28-29-26-25(19(5)21(7)35-26)27(33)31(28)22-10-8-9-17(3)13-22/h8-10,13-14,16H,11-12,15H2,1-7H3.
What are the key properties of 2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 507.73 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2553294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).