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

C24H28N4O3S2 — CID 129418903

IUPACethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3C[C@@H](C(N)=O)CC[C@H]3C)c2c1C
InChIInChI=1S/C24H28N4O3S2/c1-4-31-24(30)20-15(3)19-22(28-12-16(21(25)29)11-10-14(28)2)26-18(27-23(19)33-20)13-32-17-8-6-5-7-9-17/h5-9,14,16H,4,10-13H2,1-3H3,(H2,25,29)/t14-,16+/m1/s1
InChIKeyCUFDJHCTRPYJFH-ZBFHGGJFSA-N
MW484.65 g/mol
LogP4.56
Rot. Bonds7

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

ethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 129418903) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is ethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID129418903
Molecular FormulaC24H28N4O3S2
Molecular Weight484.65 g/mol
Exact Mass484.16
IUPAC Nameethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3C[C@@H](C(N)=O)CC[C@H]3C)c2c1C
InChIInChI=1S/C24H28N4O3S2/c1-4-31-24(30)20-15(3)19-22(28-12-16(21(25)29)11-10-14(28)2)26-18(27-23(19)33-20)13-32-17-8-6-5-7-9-17/h5-9,14,16H,4,10-13H2,1-3H3,(H2,25,29)/t14-,16+/m1/s1
InChIKeyCUFDJHCTRPYJFH-ZBFHGGJFSA-N
XLogP4.56
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 124732807
ethyl 5-methyl-4-(N-methylanilino)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2087895
ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 31921844
ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2484030
ethyl 4-(3,5-dimethylphenoxy)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2084941
ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55458677
1-(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)azetidine-3-carboxylic acid
CID 122064581
ethyl 4-amino-2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46693834
ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 27818310
ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21239947
ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 6615484
ethyl 4-[4-(2-hydroxypropyl)-2-methylpiperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 129418903) is ethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3C[C@@H](C(N)=O)CC[C@H]3C)c2c1C.
What is the InChIKey of ethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CUFDJHCTRPYJFH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c1-4-31-24(30)20-15(3)19-22(28-12-16(21(25)29)11-10-14(28)2)26-18(27-23(19)33-20)13-32-17-8-6-5-7-9-17/h5-9,14,16H,4,10-13H2,1-3H3,(H2,25,29)/t14-,16+/m1/s1.
What are the key properties of ethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 484.65 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R,5S)-5-carbamoyl-2-methylpiperidin-1-yl]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 129418903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).