4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine

C17H13ClN2S — CID 142314162

IUPAC4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=C/C=C(\C=C/C)c1nc(Cl)c2sc3ccccc3c2n1
InChIInChI=1S/C17H13ClN2S/c1-3-7-11(8-4-2)17-19-14-12-9-5-6-10-13(12)21-15(14)16(18)20-17/h3-10H,1H2,2H3/b8-4-,11-7+
InChIKeyYHLQEGYHOPURDP-USRDNGHPSA-N
MW312.83 g/mol
LogP5.64
Rot. Bonds3

About 4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142314162) has the molecular formula C17H13ClN2S and a molecular weight of 312.83 g/mol. Its IUPAC name is 4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142314162
Molecular FormulaC17H13ClN2S
Molecular Weight312.83 g/mol
Exact Mass312.05
IUPAC Name4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=C/C=C(\C=C/C)c1nc(Cl)c2sc3ccccc3c2n1
InChIInChI=1S/C17H13ClN2S/c1-3-7-11(8-4-2)17-19-14-12-9-5-6-10-13(12)21-15(14)16(18)20-17/h3-10H,1H2,2H3/b8-4-,11-7+
InChIKeyYHLQEGYHOPURDP-USRDNGHPSA-N
XLogP5.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.83
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142519352
4-chloro-[1]benzothiolo[3,2-d]pyrimidine
CID 821835
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]naphthalene
CID 142474091
4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170212449
10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline
CID 153391129
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 142491334
4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine
CID 145472553
2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 130222145
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9H-carbazole
CID 167223078
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[2-(4-naphthalen-1-ylphenyl)propan-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384885
2-fluoro-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118245250
24-chloro-9-thia-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 126701981

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 142314162) is 4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine is C=C/C=C(\C=C/C)c1nc(Cl)c2sc3ccccc3c2n1.
What is the InChIKey of 4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is YHLQEGYHOPURDP-USRDNGHPSA-N. The full InChI is InChI=1S/C17H13ClN2S/c1-3-7-11(8-4-2)17-19-14-12-9-5-6-10-13(12)21-15(14)16(18)20-17/h3-10H,1H2,2H3/b8-4-,11-7+.
What are the key properties of 4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 312.83 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142314162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).