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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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).