2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

C18H14N4OS — CID 155815682

IUPAC2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
SMILESO=C(Cn1c2ccccc2c2ccncc21)N/N=C/c1cccs1
InChIInChI=1S/C18H14N4OS/c23-18(21-20-10-13-4-3-9-24-13)12-22-16-6-2-1-5-14(16)15-7-8-19-11-17(15)22/h1-11H,12H2,(H,21,23)/b20-10+
InChIKeyPDOXFTAVNBMLJO-KEBDBYFISA-N
MW334.40 g/mol
LogP3.40
Rot. Bonds4

About 2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide

2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (PubChem CID 155815682) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
PubChem CID155815682
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
SMILESO=C(Cn1c2ccccc2c2ccncc21)N/N=C/c1cccs1
InChIInChI=1S/C18H14N4OS/c23-18(21-20-10-13-4-3-9-24-13)12-22-16-6-2-1-5-14(16)15-7-8-19-11-17(15)22/h1-11H,12H2,(H,21,23)/b20-10+
InChIKeyPDOXFTAVNBMLJO-KEBDBYFISA-N
XLogP3.40
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl(2-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}ethyl)amine
CID 5329362
1-[2-(piperidin-1-yl)ethyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329363
N-(pyridin-2-ylmethyl)-2-(2-thien-2-yl-1H-indol-1-yl)acetamide
CID 46275360
2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide
CID 56973495
ML300-based SC inhibitor 14
CID 156027215
(E)-N'-((1H-indol-3-yl)methylene)-2-(pyridin-2-ylthio)acetohydrazide
CID 135439639
(E)-N-(2-(2-((1H-indol-3-yl)methylene)hydrazinyl)-2-oxoethyl)thiophene-2-carboxamide
CID 135541105
1-thiophen-3-yl-9H-pyrido[3,4-b]indole
CID 44286020
N,N-dimethyl-2-[6-(4-methylthiophen-2-yl)pyrrolo[3,2-b]pyridin-1-yl]acetamide
CID 124175991
US10377753, Example 386
CID 124176242
US10377753, Example 438
CID 124176291
ML300-based SC inhibitor 15
CID 56973498

Frequently Asked Questions

What is the IUPAC name of 2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide (CID 155815682) is 2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide is O=C(Cn1c2ccccc2c2ccncc21)N/N=C/c1cccs1.
What is the InChIKey of 2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
The InChIKey is PDOXFTAVNBMLJO-KEBDBYFISA-N. The full InChI is InChI=1S/C18H14N4OS/c23-18(21-20-10-13-4-3-9-24-13)12-22-16-6-2-1-5-14(16)15-7-8-19-11-17(15)22/h1-11H,12H2,(H,21,23)/b20-10+.
What are the key properties of 2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide?
2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide has a molecular weight of 334.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrido[3,4-b]indol-9-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 155815682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).