ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C22H24N4O4S2 — CID 124732807

IUPACethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3C[C@H](O)C[C@H]3C(N)=O)c2c1C
InChIInChI=1S/C22H24N4O4S2/c1-3-30-22(29)18-12(2)17-20(26-10-13(27)9-15(26)19(23)28)24-16(25-21(17)32-18)11-31-14-7-5-4-6-8-14/h4-8,13,15,27H,3,9-11H2,1-2H3,(H2,23,28)/t13-,15+/m1/s1
InChIKeyJYIQFYQGAVBOOH-HIFRSBDPSA-N
MW472.59 g/mol
LogP2.89
Rot. Bonds7

About ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 124732807) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID124732807
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Nameethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3C[C@H](O)C[C@H]3C(N)=O)c2c1C
InChIInChI=1S/C22H24N4O4S2/c1-3-30-22(29)18-12(2)17-20(26-10-13(27)9-15(26)19(23)28)24-16(25-21(17)32-18)11-31-14-7-5-4-6-8-14/h4-8,13,15,27H,3,9-11H2,1-2H3,(H2,23,28)/t13-,15+/m1/s1
InChIKeyJYIQFYQGAVBOOH-HIFRSBDPSA-N
XLogP2.89
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 7998208
Ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2090719
4-Hydroxy-1-[2-(morpholin-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 2997684
Ethyl 4-(4-carbamoylpiperidin-1-yl)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2414249
Ethyl 4-[benzyl(methyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 6620673
4-[[2-(Dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester
CID 2998267
ethyl 2,5-dimethyl-4-[1-(N-methylanilino)-1-oxopropan-2-yl]sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4795220
2,5-Dimethyl-4-[[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]thio]-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester
CID 5136089
Ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate;oxalic acid
CID 16196046
Ethyl 4-[[3-(dimethylamino)-2-hydroxypropyl]amino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 42956226
4-Hydroxy-1-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 4799590
Ethyl 5-methyl-4-(4-methyl-1,4-diazepan-1-yl)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2533811

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 124732807) is ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3C[C@H](O)C[C@H]3C(N)=O)c2c1C.
What is the InChIKey of ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JYIQFYQGAVBOOH-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-3-30-22(29)18-12(2)17-20(26-10-13(27)9-15(26)19(23)28)24-16(25-21(17)32-18)11-31-14-7-5-4-6-8-14/h4-8,13,15,27H,3,9-11H2,1-2H3,(H2,23,28)/t13-,15+/m1/s1.
What are the key properties of ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 124732807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).