ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate

C22H25N3O5S2 — CID 175563080

IUPACethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate
SMILESCCOC(=O)CC(NC(=O)Nc1c(O)cc(C)n(C)c1=O)c1sc(-c2ccsc2)cc1C
InChIInChI=1S/C22H25N3O5S2/c1-5-30-18(27)10-15(20-12(2)8-17(32-20)14-6-7-31-11-14)23-22(29)24-19-16(26)9-13(3)25(4)21(19)28/h6-9,11,15,26H,5,10H2,1-4H3,(H2,23,24,29)
InChIKeyWWFUJRRECSHFAY-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.31
Rot. Bonds7

About ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate

ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate (PubChem CID 175563080) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate
PubChem CID175563080
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Nameethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate
SMILESCCOC(=O)CC(NC(=O)Nc1c(O)cc(C)n(C)c1=O)c1sc(-c2ccsc2)cc1C
InChIInChI=1S/C22H25N3O5S2/c1-5-30-18(27)10-15(20-12(2)8-17(32-20)14-6-7-31-11-14)23-22(29)24-19-16(26)9-13(3)25(4)21(19)28/h6-9,11,15,26H,5,10H2,1-4H3,(H2,23,24,29)
InChIKeyWWFUJRRECSHFAY-UHFFFAOYSA-N
XLogP4.31
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate?
The IUPAC name of ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate (CID 175563080) is ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate.
What is the SMILES notation for ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate?
The canonical SMILES for ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate is CCOC(=O)CC(NC(=O)Nc1c(O)cc(C)n(C)c1=O)c1sc(-c2ccsc2)cc1C.
What is the InChIKey of ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate?
The InChIKey is WWFUJRRECSHFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-5-30-18(27)10-15(20-12(2)8-17(32-20)14-6-7-31-11-14)23-22(29)24-19-16(26)9-13(3)25(4)21(19)28/h6-9,11,15,26H,5,10H2,1-4H3,(H2,23,24,29).
What are the key properties of ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate?
ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate has a molecular weight of 475.59 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-methyl-5-thiophen-3-ylthiophen-2-yl)propanoate is sourced from PubChem (CID 175563080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).