ethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate

C23H29N3O5S — CID 2814378

IUPACethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2sc(CC)cc2C(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H29N3O5S/c1-4-18-14-19(21(28)16-6-8-17(30-3)9-7-16)22(32-18)24-20(27)15-25-10-12-26(13-11-25)23(29)31-5-2/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,24,27)
InChIKeyRYVDNKBIXSRLKF-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.26
Rot. Bonds8

About ethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 2814378) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID2814378
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Nameethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2sc(CC)cc2C(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H29N3O5S/c1-4-18-14-19(21(28)16-6-8-17(30-3)9-7-16)22(32-18)24-20(27)15-25-10-12-26(13-11-25)23(29)31-5-2/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,24,27)
InChIKeyRYVDNKBIXSRLKF-UHFFFAOYSA-N
XLogP3.26
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate (CID 2814378) is ethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)Nc2sc(CC)cc2C(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is RYVDNKBIXSRLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-4-18-14-19(21(28)16-6-8-17(30-3)9-7-16)22(32-18)24-20(27)15-25-10-12-26(13-11-25)23(29)31-5-2/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,24,27).
What are the key properties of ethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 2814378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).