ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate

C24H27N3O4S2 — CID 143287253

IUPACethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate
SMILESC=CCn1c(SCC(=O)/C(N)=C(C)/C(=C/C)C(=O)OCC)nc2scc(C(=C)C=C)c2c1=O
InChIInChI=1S/C24H27N3O4S2/c1-7-11-27-22(29)19-17(14(5)8-2)12-32-21(19)26-24(27)33-13-18(28)20(25)15(6)16(9-3)23(30)31-10-4/h7-9,12H,1-2,5,10-11,13,25H2,3-4,6H3/b16-9-,20-15-
InChIKeyHKROFJDUALKIRQ-ZWIBDYAQSA-N
MW485.63 g/mol
LogP4.25
Rot. Bonds11

About ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate

ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate (PubChem CID 143287253) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate.

Molecular Properties

Compound Nameethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate
PubChem CID143287253
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Nameethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate
SMILESC=CCn1c(SCC(=O)/C(N)=C(C)/C(=C/C)C(=O)OCC)nc2scc(C(=C)C=C)c2c1=O
InChIInChI=1S/C24H27N3O4S2/c1-7-11-27-22(29)19-17(14(5)8-2)12-32-21(19)26-24(27)33-13-18(28)20(25)15(6)16(9-3)23(30)31-10-4/h7-9,12H,1-2,5,10-11,13,25H2,3-4,6H3/b16-9-,20-15-
InChIKeyHKROFJDUALKIRQ-ZWIBDYAQSA-N
XLogP4.25
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate with MolForge

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Related Compounds

ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 982706
methyl 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 4654849
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4271002
5-(furan-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2386969
N-(2-ethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 40883902
N-cyclohexyl-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16541462
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 40914039
ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2241142
N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7963000
N'-[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]benzohydrazide
CID 3318905
N-(3-methylbutan-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4876394
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914055

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate?
The IUPAC name of ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate (CID 143287253) is ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate.
What is the SMILES notation for ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate?
The canonical SMILES for ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate is C=CCn1c(SCC(=O)/C(N)=C(C)/C(=C/C)C(=O)OCC)nc2scc(C(=C)C=C)c2c1=O.
What is the InChIKey of ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate?
The InChIKey is HKROFJDUALKIRQ-ZWIBDYAQSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-7-11-27-22(29)19-17(14(5)8-2)12-32-21(19)26-24(27)33-13-18(28)20(25)15(6)16(9-3)23(30)31-10-4/h7-9,12H,1-2,5,10-11,13,25H2,3-4,6H3/b16-9-,20-15-.
What are the key properties of ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate?
ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate has a molecular weight of 485.63 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate is sourced from PubChem (CID 143287253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).