6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane

C23H23ClN4O3S — CID 170772259

IUPAC6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane
SMILESC=C(/C=C(\C(=C)Cl)c1cc2[nH]c(=O)n(/C=C/N=C/c3cccnc3)c(=O)c2s1)OC.CC
InChIInChI=1S/C21H17ClN4O3S.C2H6/c1-13(29-3)9-16(14(2)22)18-10-17-19(30-18)20(27)26(21(28)25-17)8-7-24-12-15-5-4-6-23-11-15;1-2/h4-12H,1-2H2,3H3,(H,25,28);1-2H3/b8-7+,16-9+,24-12+;
InChIKeyJDQRVVIDTRXMNM-XWSKODQBSA-N
MW470.98 g/mol
LogP5.02
Rot. Bonds7

About 6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane

6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane (PubChem CID 170772259) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is 6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane.

Molecular Properties

Compound Name6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane
PubChem CID170772259
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC Name6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane
SMILESC=C(/C=C(\C(=C)Cl)c1cc2[nH]c(=O)n(/C=C/N=C/c3cccnc3)c(=O)c2s1)OC.CC
InChIInChI=1S/C21H17ClN4O3S.C2H6/c1-13(29-3)9-16(14(2)22)18-10-17-19(30-18)20(27)26(21(28)25-17)8-7-24-12-15-5-4-6-23-11-15;1-2/h4-12H,1-2H2,3H3,(H,25,28);1-2H3/b8-7+,16-9+,24-12+;
InChIKeyJDQRVVIDTRXMNM-XWSKODQBSA-N
XLogP5.02
TPSA89.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane?
The IUPAC name of 6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane (CID 170772259) is 6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane.
What is the SMILES notation for 6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane?
The canonical SMILES for 6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane is C=C(/C=C(\C(=C)Cl)c1cc2[nH]c(=O)n(/C=C/N=C/c3cccnc3)c(=O)c2s1)OC.CC.
What is the InChIKey of 6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane?
The InChIKey is JDQRVVIDTRXMNM-XWSKODQBSA-N. The full InChI is InChI=1S/C21H17ClN4O3S.C2H6/c1-13(29-3)9-16(14(2)22)18-10-17-19(30-18)20(27)26(21(28)25-17)8-7-24-12-15-5-4-6-23-11-15;1-2/h4-12H,1-2H2,3H3,(H,25,28);1-2H3/b8-7+,16-9+,24-12+;.
What are the key properties of 6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane?
6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane has a molecular weight of 470.98 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane is sourced from PubChem (CID 170772259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).