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

C20H21N3O2S — CID 149435892

IUPAC1-[5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[3,2-b]pyrrol-2-yl]ethanol
SMILESCOc1cc(=C2C=c3sc(C(C)O)cc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C
InChIInChI=1S/C20H21N3O2S/c1-10-5-11(2)21-13(10)6-16-18(25-4)7-14(22-16)15-8-20-17(23-15)9-19(26-20)12(3)24/h5-9,12,21-22,24H,1-4H3/b15-14?,16-6-
InChIKeyGRLUHXSWHXVLCP-MBBHPQQHSA-N
MW367.47 g/mol
LogP1.13
Rot. Bonds3

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

1-[5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[3,2-b]pyrrol-2-yl]ethanol (PubChem CID 149435892) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[3,2-b]pyrrol-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[3,2-b]pyrrol-2-yl]ethanol
PubChem CID149435892
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-[5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[3,2-b]pyrrol-2-yl]ethanol
SMILESCOc1cc(=C2C=c3sc(C(C)O)cc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C
InChIInChI=1S/C20H21N3O2S/c1-10-5-11(2)21-13(10)6-16-18(25-4)7-14(22-16)15-8-20-17(23-15)9-19(26-20)12(3)24/h5-9,12,21-22,24H,1-4H3/b15-14?,16-6-
InChIKeyGRLUHXSWHXVLCP-MBBHPQQHSA-N
XLogP1.13
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[3,2-b]pyrrol-2-yl]ethanol?
The IUPAC name of 1-[5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[3,2-b]pyrrol-2-yl]ethanol (CID 149435892) is 1-[5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[3,2-b]pyrrol-2-yl]ethanol.
What is the SMILES notation for 1-[5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[3,2-b]pyrrol-2-yl]ethanol?
The canonical SMILES for 1-[5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[3,2-b]pyrrol-2-yl]ethanol is COc1cc(=C2C=c3sc(C(C)O)cc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C.
What is the InChIKey of 1-[5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[3,2-b]pyrrol-2-yl]ethanol?
The InChIKey is GRLUHXSWHXVLCP-MBBHPQQHSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-10-5-11(2)21-13(10)6-16-18(25-4)7-14(22-16)15-8-20-17(23-15)9-19(26-20)12(3)24/h5-9,12,21-22,24H,1-4H3/b15-14?,16-6-.
What are the key properties of 1-[5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[3,2-b]pyrrol-2-yl]ethanol?
1-[5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[3,2-b]pyrrol-2-yl]ethanol has a molecular weight of 367.47 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]thieno[3,2-b]pyrrol-2-yl]ethanol is sourced from PubChem (CID 149435892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).