ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate

C25H29N3O5S — CID 46923128

IUPACethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)CC1
InChIInChI=1S/C25H29N3O5S/c1-4-33-24(31)19-7-10-26(11-8-19)21(29)15-27-20-9-12-34-22(20)23(30)28(25(27)32)14-18-6-5-16(2)17(3)13-18/h5-6,9,12-13,19H,4,7-8,10-11,14-15H2,1-3H3
InChIKeyMOLMEAHDGZDDCP-UHFFFAOYSA-N
MW483.59 g/mol
LogP2.69
Rot. Bonds6

About ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate (PubChem CID 46923128) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate
PubChem CID46923128
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Nameethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)CC1
InChIInChI=1S/C25H29N3O5S/c1-4-33-24(31)19-7-10-26(11-8-19)21(29)15-27-20-9-12-34-22(20)23(30)28(25(27)32)14-18-6-5-16(2)17(3)13-18/h5-6,9,12-13,19H,4,7-8,10-11,14-15H2,1-3H3
InChIKeyMOLMEAHDGZDDCP-UHFFFAOYSA-N
XLogP2.69
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate (CID 46923128) is ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)CC1.
What is the InChIKey of ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is MOLMEAHDGZDDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-4-33-24(31)19-7-10-26(11-8-19)21(29)15-27-20-9-12-34-22(20)23(30)28(25(27)32)14-18-6-5-16(2)17(3)13-18/h5-6,9,12-13,19H,4,7-8,10-11,14-15H2,1-3H3.
What are the key properties of ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 46923128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).