(5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole

C18H16BrN3OS — CID 71549839

IUPAC(5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole
SMILESCOc1c/c(=C2\C=c3cc(Br)sc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C
InChIInChI=1S/C18H16BrN3OS/c1-9-4-10(2)20-12(9)7-15-16(23-3)8-14(21-15)13-5-11-6-17(19)24-18(11)22-13/h4-8,20-21H,1-3H3/b14-13-,15-7-
InChIKeyVHBJVNXPHNVGDR-XVRQMESJSA-N
MW402.32 g/mol
LogP1.84
Rot. Bonds2

About (5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole

(5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole (PubChem CID 71549839) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is (5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole.

Molecular Properties

Compound Name(5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole
PubChem CID71549839
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name(5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole
SMILESCOc1c/c(=C2\C=c3cc(Br)sc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C
InChIInChI=1S/C18H16BrN3OS/c1-9-4-10(2)20-12(9)7-15-16(23-3)8-14(21-15)13-5-11-6-17(19)24-18(11)22-13/h4-8,20-21H,1-3H3/b14-13-,15-7-
InChIKeyVHBJVNXPHNVGDR-XVRQMESJSA-N
XLogP1.84
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole?
The IUPAC name of (5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole (CID 71549839) is (5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole.
What is the SMILES notation for (5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole?
The canonical SMILES for (5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole is COc1c/c(=C2\C=c3cc(Br)sc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C.
What is the InChIKey of (5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole?
The InChIKey is VHBJVNXPHNVGDR-XVRQMESJSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c1-9-4-10(2)20-12(9)7-15-16(23-3)8-14(21-15)13-5-11-6-17(19)24-18(11)22-13/h4-8,20-21H,1-3H3/b14-13-,15-7-.
What are the key properties of (5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole?
(5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole has a molecular weight of 402.32 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-bromo-5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[2,3-b]pyrrole is sourced from PubChem (CID 71549839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).