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

C22H29N3O3S2 — CID 41321162

IUPAC3-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
SMILESCCn1c(SCC(=O)c2cc(C)n([C@H](C)COC)c2C)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C22H29N3O3S2/c1-8-24-21(27)19-14(4)16(6)30-20(19)23-22(24)29-11-18(26)17-9-12(2)25(15(17)5)13(3)10-28-7/h9,13H,8,10-11H2,1-7H3/t13-/m1/s1
InChIKeyPNBUMJZCLNKQFJ-CYBMUJFWSA-N
MW447.63 g/mol
LogP4.70
Rot. Bonds8

About 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

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 (PubChem CID 41321162) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID41321162
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC Name3-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
SMILESCCn1c(SCC(=O)c2cc(C)n([C@H](C)COC)c2C)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C22H29N3O3S2/c1-8-24-21(27)19-14(4)16(6)30-20(19)23-22(24)29-11-18(26)17-9-12(2)25(15(17)5)13(3)10-28-7/h9,13H,8,10-11H2,1-7H3/t13-/m1/s1
InChIKeyPNBUMJZCLNKQFJ-CYBMUJFWSA-N
XLogP4.70
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 2064169
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 46660874
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7600490
3-ethyl-5,6-dimethyl-2-(2-propan-2-yloxyethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 84602912
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918
N-[(2R)-butan-2-yl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2491812
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 42986120
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2492013
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide
CID 55883687
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
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 2491923
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-heptan-2-ylacetamide
CID 78682808

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(SCC(=O)c2cc(C)n([C@H](C)COC)c2C)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 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?
The InChIKey is PNBUMJZCLNKQFJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-8-24-21(27)19-14(4)16(6)30-20(19)23-22(24)29-11-18(26)17-9-12(2)25(15(17)5)13(3)10-28-7/h9,13H,8,10-11H2,1-7H3/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 447.63 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41321162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).