(2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one

C18H15N3O2S — CID 86766024

IUPAC(2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
SMILESCc1ccsc1C/N=C1\CC(=O)/C(=C/c2c[nH]c3ncccc23)O1
InChIInChI=1S/C18H15N3O2S/c1-11-4-6-24-16(11)10-20-17-8-14(22)15(23-17)7-12-9-21-18-13(12)3-2-5-19-18/h2-7,9H,8,10H2,1H3,(H,19,21)/b15-7-,20-17+
InChIKeyFCAACBXZSFTUBR-JHAIZMKWSA-N
MW337.40 g/mol
LogP3.86
Rot. Bonds3

About (2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one

(2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one (PubChem CID 86766024) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is (2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one.

Molecular Properties

Compound Name(2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
PubChem CID86766024
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name(2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
SMILESCc1ccsc1C/N=C1\CC(=O)/C(=C/c2c[nH]c3ncccc23)O1
InChIInChI=1S/C18H15N3O2S/c1-11-4-6-24-16(11)10-20-17-8-14(22)15(23-17)7-12-9-21-18-13(12)3-2-5-19-18/h2-7,9H,8,10H2,1H3,(H,19,21)/b15-7-,20-17+
InChIKeyFCAACBXZSFTUBR-JHAIZMKWSA-N
XLogP3.86
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 86766021
(2Z)-5-(4-fluorophenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 123265614
(2Z)-5-[(2-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 123649637
(2Z)-5-[(3-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 123767684
(2Z)-5-[(4-fluorophenyl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 124006547
1-(3-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-thienyl)ethanone
CID 56908321
3-(1H-pyrrol-3-yl)-5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 10378189
1-[5-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone
CID 11507994
2-methoxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophen-2-yl]acetamide
CID 11999377
(Z)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-2-ylprop-2-enamide
CID 18400558
(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enamide
CID 18400704
(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-thiophen-3-ylprop-2-enoic acid
CID 18400711

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The IUPAC name of (2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one (CID 86766024) is (2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one.
What is the SMILES notation for (2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The canonical SMILES for (2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one is Cc1ccsc1C/N=C1\CC(=O)/C(=C/c2c[nH]c3ncccc23)O1.
What is the InChIKey of (2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The InChIKey is FCAACBXZSFTUBR-JHAIZMKWSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-11-4-6-24-16(11)10-20-17-8-14(22)15(23-17)7-12-9-21-18-13(12)3-2-5-19-18/h2-7,9H,8,10H2,1H3,(H,19,21)/b15-7-,20-17+.
What are the key properties of (2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
(2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one has a molecular weight of 337.40 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one is sourced from PubChem (CID 86766024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).