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

C23H24N4O2S — CID 70004145

IUPACN-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
SMILESCCN(CCNC(=O)c1cc2c(s1)NC(=O)C2=Cc1ccc[nH]1)c1cccc(C)c1
InChIInChI=1S/C23H24N4O2S/c1-3-27(17-8-4-6-15(2)12-17)11-10-25-22(29)20-14-19-18(13-16-7-5-9-24-16)21(28)26-23(19)30-20/h4-9,12-14,24H,3,10-11H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyCWYQBDRFKOZNOV-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.13
Rot. Bonds7

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

N-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide (PubChem CID 70004145) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
PubChem CID70004145
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameN-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
SMILESCCN(CCNC(=O)c1cc2c(s1)NC(=O)C2=Cc1ccc[nH]1)c1cccc(C)c1
InChIInChI=1S/C23H24N4O2S/c1-3-27(17-8-4-6-15(2)12-17)11-10-25-22(29)20-14-19-18(13-16-7-5-9-24-16)21(28)26-23(19)30-20/h4-9,12-14,24H,3,10-11H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyCWYQBDRFKOZNOV-UHFFFAOYSA-N
XLogP4.13
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 70004595
(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-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 70004445
methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate
CID 91334341
N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 70003307
N-[2-(N-ethyl-3-methylanilino)ethyl]furan-2-carboxamide
CID 51193709
N-[2-(N-ethyl-3-methylanilino)ethyl]-3,4,5-trimethoxybenzamide
CID 8909756
N-[5-[2-(N-ethyl-3-methylanilino)ethylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 55516916
N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51112446
3-amino-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide;dihydrochloride
CID 119831786
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(3-hydroxypropyl)urea
CID 110892216

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
The IUPAC name of N-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide (CID 70004145) is N-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide is CCN(CCNC(=O)c1cc2c(s1)NC(=O)C2=Cc1ccc[nH]1)c1cccc(C)c1.
What is the InChIKey of N-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
The InChIKey is CWYQBDRFKOZNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-3-27(17-8-4-6-15(2)12-17)11-10-25-22(29)20-14-19-18(13-16-7-5-9-24-16)21(28)26-23(19)30-20/h4-9,12-14,24H,3,10-11H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of N-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
N-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide is sourced from PubChem (CID 70004145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).