ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate

C21H30N4O3S — CID 4983699

IUPACethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2sc3nc(C)nc(N(CC)CC)c3c2C)C1
InChIInChI=1S/C21H30N4O3S/c1-6-24(7-2)18-16-13(4)17(29-19(16)23-14(5)22-18)20(26)25-11-9-10-15(12-25)21(27)28-8-3/h15H,6-12H2,1-5H3
InChIKeyMQTMHTBEOOIVAC-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.57
Rot. Bonds6

About ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate

ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate (PubChem CID 4983699) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate
PubChem CID4983699
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Nameethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2sc3nc(C)nc(N(CC)CC)c3c2C)C1
InChIInChI=1S/C21H30N4O3S/c1-6-24(7-2)18-16-13(4)17(29-19(16)23-14(5)22-18)20(26)25-11-9-10-15(12-25)21(27)28-8-3/h15H,6-12H2,1-5H3
InChIKeyMQTMHTBEOOIVAC-UHFFFAOYSA-N
XLogP3.57
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate (CID 4983699) is ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2sc3nc(C)nc(N(CC)CC)c3c2C)C1.
What is the InChIKey of ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate?
The InChIKey is MQTMHTBEOOIVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-6-24(7-2)18-16-13(4)17(29-19(16)23-14(5)22-18)20(26)25-11-9-10-15(12-25)21(27)28-8-3/h15H,6-12H2,1-5H3.
What are the key properties of ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate?
ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 4983699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).