2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one

C24H31N3O3S2 — CID 2999023

IUPAC2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)n(C(C)C)c(=O)c2c1C
InChIInChI=1S/C24H31N3O3S2/c1-13(2)27-23(29)21-15(4)17(6)32-22(21)25-24(27)31-12-20(28)19-10-14(3)26(16(19)5)11-18-8-7-9-30-18/h10,13,18H,7-9,11-12H2,1-6H3
InChIKeyXCDRSRXYRDBEBD-UHFFFAOYSA-N
MW473.66 g/mol
LogP5.23
Rot. Bonds7

About 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one

2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2999023) has the molecular formula C24H31N3O3S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID2999023
Molecular FormulaC24H31N3O3S2
Molecular Weight473.66 g/mol
Exact Mass473.18
IUPAC Name2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)n(C(C)C)c(=O)c2c1C
InChIInChI=1S/C24H31N3O3S2/c1-13(2)27-23(29)21-15(4)17(6)32-22(21)25-24(27)31-12-20(28)19-10-14(3)26(16(19)5)11-18-8-7-9-30-18/h10,13,18H,7-9,11-12H2,1-6H3
InChIKeyXCDRSRXYRDBEBD-UHFFFAOYSA-N
XLogP5.23
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2999094
2-[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2999925
4-amino-2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135398954
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135442328
3-allyl-2-((2-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)thio)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 2132623
2-[2-[1-(3-Methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2562738
2-[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3597572
2-[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 5258493
2-[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1587493
2-[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 2200178
2-({2-[2,5-Dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-YL]-2-oxoethyl}sulfanyl)-5,6-dimethyl-3-(prop-2-EN-1-YL)-3H,4H-thieno[2,3-D]pyrimidin-4-one
CID 1632472
5-({2-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)-4-(prop-2-en-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),5-trien-3-one
CID 2200446

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one (CID 2999023) is 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)n(C(C)C)c(=O)c2c1C.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is XCDRSRXYRDBEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S2/c1-13(2)27-23(29)21-15(4)17(6)32-22(21)25-24(27)31-12-20(28)19-10-14(3)26(16(19)5)11-18-8-7-9-30-18/h10,13,18H,7-9,11-12H2,1-6H3.
What are the key properties of 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one?
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 473.66 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2999023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).