(4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol

C20H29FN4O2S — CID 143791979

IUPAC(4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol
SMILESC=C(F)/C=C(C)\C(=C/C)C(Nc1nc(NCC)nc2c1S(=O)CC2)C(C)(C)O
InChIInChI=1S/C20H29FN4O2S/c1-7-14(12(3)11-13(4)21)17(20(5,6)26)24-18-16-15(9-10-28(16)27)23-19(25-18)22-8-2/h7,11,17,26H,4,8-10H2,1-3,5-6H3,(H2,22,23,24,25)/b12-11-,14-7+
InChIKeyWRTPGHSEOYFZAZ-XSLLEFITSA-N
MW408.54 g/mol
LogP3.50
Rot. Bonds8

About (4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol

(4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol (PubChem CID 143791979) has the molecular formula C20H29FN4O2S and a molecular weight of 408.54 g/mol. Its IUPAC name is (4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol.

Molecular Properties

Compound Name(4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol
PubChem CID143791979
Molecular FormulaC20H29FN4O2S
Molecular Weight408.54 g/mol
Exact Mass408.20
IUPAC Name(4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol
SMILESC=C(F)/C=C(C)\C(=C/C)C(Nc1nc(NCC)nc2c1S(=O)CC2)C(C)(C)O
InChIInChI=1S/C20H29FN4O2S/c1-7-14(12(3)11-13(4)21)17(20(5,6)26)24-18-16-15(9-10-28(16)27)23-19(25-18)22-8-2/h7,11,17,26H,4,8-10H2,1-3,5-6H3,(H2,22,23,24,25)/b12-11-,14-7+
InChIKeyWRTPGHSEOYFZAZ-XSLLEFITSA-N
XLogP3.50
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol?
The IUPAC name of (4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol (CID 143791979) is (4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol.
What is the SMILES notation for (4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol?
The canonical SMILES for (4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol is C=C(F)/C=C(C)\C(=C/C)C(Nc1nc(NCC)nc2c1S(=O)CC2)C(C)(C)O.
What is the InChIKey of (4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol?
The InChIKey is WRTPGHSEOYFZAZ-XSLLEFITSA-N. The full InChI is InChI=1S/C20H29FN4O2S/c1-7-14(12(3)11-13(4)21)17(20(5,6)26)24-18-16-15(9-10-28(16)27)23-19(25-18)22-8-2/h7,11,17,26H,4,8-10H2,1-3,5-6H3,(H2,22,23,24,25)/b12-11-,14-7+.
What are the key properties of (4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol?
(4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol has a molecular weight of 408.54 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-3-[[2-(ethylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-4-ethylidene-7-fluoro-2,5-dimethylocta-5,7-dien-2-ol is sourced from PubChem (CID 143791979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).