(4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one

C14H14N2OS — CID 59043151

IUPAC(4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3sccc32)c(C)c1C
InChIInChI=1S/C14H14N2OS/c1-7-8(2)12(15-9(7)3)6-11-10-4-5-18-14(10)16-13(11)17/h4-6,15H,1-3H3,(H,16,17)/b11-6-
InChIKeyHBWFULRBQYKSOS-WDZFZDKYSA-N
MW258.35 g/mol
LogP3.49
Rot. Bonds1

About (4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one

(4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one (PubChem CID 59043151) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is (4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one
PubChem CID59043151
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name(4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3sccc32)c(C)c1C
InChIInChI=1S/C14H14N2OS/c1-7-8(2)12(15-9(7)3)6-11-10-4-5-18-14(10)16-13(11)17/h4-6,15H,1-3H3,(H,16,17)/b11-6-
InChIKeyHBWFULRBQYKSOS-WDZFZDKYSA-N
XLogP3.49
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one
CID 18626975
(4E)-4-(1H-imidazol-5-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one
CID 18626994
ethyl (2E)-2-(5-oxo-6H-thieno[2,3-b]pyrrol-4-ylidene)acetate
CID 10977069
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
CID 123202625
(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-5-fluoro-1H-indol-2-one
CID 25058967
(3Z)-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 10587839
5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 54038703
(3Z)-5-[(2-fluorophenyl)methylsulfanyl]-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 142189816
2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 74789579
2,4-dimethyl-5-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 171145384
ethyl 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5654
2,4-dimethyl-5-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 123461328

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one?
The IUPAC name of (4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one (CID 59043151) is (4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one.
What is the SMILES notation for (4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one?
The canonical SMILES for (4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one is Cc1[nH]c(/C=C2\C(=O)Nc3sccc32)c(C)c1C.
What is the InChIKey of (4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one?
The InChIKey is HBWFULRBQYKSOS-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-7-8(2)12(15-9(7)3)6-11-10-4-5-18-14(10)16-13(11)17/h4-6,15H,1-3H3,(H,16,17)/b11-6-.
What are the key properties of (4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one?
(4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one has a molecular weight of 258.35 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-6H-thieno[2,3-b]pyrrol-5-one is sourced from PubChem (CID 59043151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).