ethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C20H27N3O4S2 — CID 4820065

IUPACethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN3CCCCC3)nc(SCCC(=O)OC)c2c1C
InChIInChI=1S/C20H27N3O4S2/c1-4-27-20(25)17-13(2)16-18(28-11-8-15(24)26-3)21-14(22-19(16)29-17)12-23-9-6-5-7-10-23/h4-12H2,1-3H3
InChIKeyRRZQYZFKJXNZKY-UHFFFAOYSA-N
MW437.59 g/mol
LogP3.82
Rot. Bonds8

About ethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4820065) has the molecular formula C20H27N3O4S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is ethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4820065
Molecular FormulaC20H27N3O4S2
Molecular Weight437.59 g/mol
Exact Mass437.14
IUPAC Nameethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN3CCCCC3)nc(SCCC(=O)OC)c2c1C
InChIInChI=1S/C20H27N3O4S2/c1-4-27-20(25)17-13(2)16-18(28-11-8-15(24)26-3)21-14(22-19(16)29-17)12-23-9-6-5-7-10-23/h4-12H2,1-3H3
InChIKeyRRZQYZFKJXNZKY-UHFFFAOYSA-N
XLogP3.82
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)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
Methyl 5-methyl-4-(4-methyl-1-piperazinyl)-2-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1344279
Ethyl 4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 714518
Ethyl 5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733150
Ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2413168
Ethyl 2-(2-methoxy-2-oxoethyl)-4-[(2-methoxy-2-oxoethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3244509
Ethyl 4-(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate
CID 664170
Ethyl 4-[2-(dimethylamino)ethylamino]-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2090719
Ethyl 2,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2371909
Methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2403982
1-[2-(6-Methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 2406693
5-Methyl-4-(2-methyl-1-piperidinyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2948575

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 4820065) is ethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CN3CCCCC3)nc(SCCC(=O)OC)c2c1C.
What is the InChIKey of ethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RRZQYZFKJXNZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S2/c1-4-27-20(25)17-13(2)16-18(28-11-8-15(24)26-3)21-14(22-19(16)29-17)12-23-9-6-5-7-10-23/h4-12H2,1-3H3.
What are the key properties of ethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 437.59 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxy-3-oxopropyl)sulfanyl-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4820065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).