(4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide

C15H15N3O3S — CID 22976079

IUPAC(4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
SMILESCOCCNC(=O)c1cc2c(s1)NC(=O)/C2=C\c1ccc[nH]1
InChIInChI=1S/C15H15N3O3S/c1-21-6-5-17-14(20)12-8-11-10(7-9-3-2-4-16-9)13(19)18-15(11)22-12/h2-4,7-8,16H,5-6H2,1H3,(H,17,20)(H,18,19)/b10-7-
InChIKeyZEKNBXVGVUVBMY-YFHOEESVSA-N
MW317.37 g/mol
LogP1.95
Rot. Bonds5

About (4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide

(4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide (PubChem CID 22976079) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is (4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
PubChem CID22976079
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name(4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
SMILESCOCCNC(=O)c1cc2c(s1)NC(=O)/C2=C\c1ccc[nH]1
InChIInChI=1S/C15H15N3O3S/c1-21-6-5-17-14(20)12-8-11-10(7-9-3-2-4-16-9)13(19)18-15(11)22-12/h2-4,7-8,16H,5-6H2,1H3,(H,17,20)(H,18,19)/b10-7-
InChIKeyZEKNBXVGVUVBMY-YFHOEESVSA-N
XLogP1.95
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-N-(furan-2-ylmethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 59043157
5-oxo-N-(pyridin-2-ylmethyl)-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 74013405
N-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 70004145
N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 70003307
2-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one
CID 70005997
N-(2-methoxyethyl)-4-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide
CID 72966233
4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide
CID 140665474
4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-7-yl]carbamoyl]benzamide
CID 123176936
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2-methoxyethyl)benzamide
CID 17150424
N-[[5-fluoro-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]-4-methoxybenzamide
CID 140665482
5-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 136511469
1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574

Frequently Asked Questions

What is the IUPAC name of (4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
The IUPAC name of (4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide (CID 22976079) is (4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide.
What is the SMILES notation for (4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
The canonical SMILES for (4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide is COCCNC(=O)c1cc2c(s1)NC(=O)/C2=C\c1ccc[nH]1.
What is the InChIKey of (4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
The InChIKey is ZEKNBXVGVUVBMY-YFHOEESVSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-21-6-5-17-14(20)12-8-11-10(7-9-3-2-4-16-9)13(19)18-15(11)22-12/h2-4,7-8,16H,5-6H2,1H3,(H,17,20)(H,18,19)/b10-7-.
What are the key properties of (4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
(4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-(2-methoxyethyl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide is sourced from PubChem (CID 22976079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).