ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate

C19H18N2O4S — CID 6211977

IUPACethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1cccc(O)c1)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C19H18N2O4S/c1-4-25-19(24)14(9-12-6-5-7-13(22)8-12)16-20-17(23)15-10(2)11(3)26-18(15)21-16/h5-9,22H,4H2,1-3H3,(H,20,21,23)/b14-9-
InChIKeyTYTXXVXCVPIKPK-ZROIWOOFSA-N
MW370.43 g/mol
LogP3.41
Rot. Bonds4

About ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate

ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate (PubChem CID 6211977) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate
PubChem CID6211977
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Nameethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1cccc(O)c1)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C19H18N2O4S/c1-4-25-19(24)14(9-12-6-5-7-13(22)8-12)16-20-17(23)15-10(2)11(3)26-18(15)21-16/h5-9,22H,4H2,1-3H3,(H,20,21,23)/b14-9-
InChIKeyTYTXXVXCVPIKPK-ZROIWOOFSA-N
XLogP3.41
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate (CID 6211977) is ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate is CCOC(=O)/C(=C\c1cccc(O)c1)c1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate?
The InChIKey is TYTXXVXCVPIKPK-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-4-25-19(24)14(9-12-6-5-7-13(22)8-12)16-20-17(23)15-10(2)11(3)26-18(15)21-16/h5-9,22H,4H2,1-3H3,(H,20,21,23)/b14-9-.
What are the key properties of ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate?
ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate has a molecular weight of 370.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 6211977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).