4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C38H25N5OS — CID 142314160

IUPAC4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=c1/c(=C(\C=C/C)c2cccc(-c3nc(-c4ccccn4)nc4c3sc3ccc(-c5ccccn5)cc34)n2)oc2ccccc12
InChIInChI=1S/C38H25N5OS/c1-3-11-26(36-23(2)25-12-4-5-17-32(25)44-36)29-15-10-16-30(41-29)35-37-34(42-38(43-35)31-14-7-9-21-40-31)27-22-24(18-19-33(27)45-37)28-13-6-8-20-39-28/h3-22H,2H2,1H3/b11-3-,36-26-
InChIKeyYRTJVKZMYKXKCM-BPASCDAASA-N
MW599.72 g/mol
LogP7.96
Rot. Bonds5

About 4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine

4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142314160) has the molecular formula C38H25N5OS and a molecular weight of 599.72 g/mol. Its IUPAC name is 4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142314160
Molecular FormulaC38H25N5OS
Molecular Weight599.72 g/mol
Exact Mass599.18
IUPAC Name4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=c1/c(=C(\C=C/C)c2cccc(-c3nc(-c4ccccn4)nc4c3sc3ccc(-c5ccccn5)cc34)n2)oc2ccccc12
InChIInChI=1S/C38H25N5OS/c1-3-11-26(36-23(2)25-12-4-5-17-32(25)44-36)29-15-10-16-30(41-29)35-37-34(42-38(43-35)31-14-7-9-21-40-31)27-22-24(18-19-33(27)45-37)28-13-6-8-20-39-28/h3-22H,2H2,1H3/b11-3-,36-26-
InChIKeyYRTJVKZMYKXKCM-BPASCDAASA-N
XLogP7.96
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 142314160) is 4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine is C=c1/c(=C(\C=C/C)c2cccc(-c3nc(-c4ccccn4)nc4c3sc3ccc(-c5ccccn5)cc34)n2)oc2ccccc12.
What is the InChIKey of 4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is YRTJVKZMYKXKCM-BPASCDAASA-N. The full InChI is InChI=1S/C38H25N5OS/c1-3-11-26(36-23(2)25-12-4-5-17-32(25)44-36)29-15-10-16-30(41-29)35-37-34(42-38(43-35)31-14-7-9-21-40-31)27-22-24(18-19-33(27)45-37)28-13-6-8-20-39-28/h3-22H,2H2,1H3/b11-3-,36-26-.
What are the key properties of 4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 599.72 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(Z,1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)but-2-enyl]-2-pyridinyl]-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142314160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).