N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide

C22H20N4OS — CID 68700472

IUPACN-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide
SMILESNc1ccccc1NC(=O)c1cc2cc(CNCc3ccccn3)ccc2s1
InChIInChI=1S/C22H20N4OS/c23-18-6-1-2-7-19(18)26-22(27)21-12-16-11-15(8-9-20(16)28-21)13-24-14-17-5-3-4-10-25-17/h1-12,24H,13-14,23H2,(H,26,27)
InChIKeyMFCSEKMQXABDJB-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.42
Rot. Bonds6

About N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide

N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 68700472) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide
PubChem CID68700472
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC NameN-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide
SMILESNc1ccccc1NC(=O)c1cc2cc(CNCc3ccccn3)ccc2s1
InChIInChI=1S/C22H20N4OS/c23-18-6-1-2-7-19(18)26-22(27)21-12-16-11-15(8-9-20(16)28-21)13-24-14-17-5-3-4-10-25-17/h1-12,24H,13-14,23H2,(H,26,27)
InChIKeyMFCSEKMQXABDJB-UHFFFAOYSA-N
XLogP4.42
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[5-[(pyridin-2-ylmethylamino)methyl]thiophen-2-yl]benzamide
CID 20786102
2-[[2-[(2-aminophenyl)carbamoyl]-1-benzothiophen-5-yl]oxy]acetic acid
CID 10427468
N-(2-aminophenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide
CID 68697079
5-amino-N-(2-pyridin-2-ylethyl)-1-benzothiophene-2-carboxamide
CID 61095095
N-(2-aminophenyl)-4-[[6-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]sulfanylmethyl]benzamide
CID 10300469
N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 114298249
N-(2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 51250610
5-amino-N-(2-carbamoylphenyl)-1-benzothiophene-2-carboxamide
CID 139568442
1-(1-benzothiophen-2-yl)-2-pyridin-2-ylethanone
CID 61407072
2-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103235916
N-(2-aminophenyl)-4-[[5-[(pyridin-2-ylamino)methyl]thiophen-2-yl]methyl]benzamide
CID 66893914
4-amino-3-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 62678700

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide (CID 68700472) is N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide is Nc1ccccc1NC(=O)c1cc2cc(CNCc3ccccn3)ccc2s1.
What is the InChIKey of N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MFCSEKMQXABDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c23-18-6-1-2-7-19(18)26-22(27)21-12-16-11-15(8-9-20(16)28-21)13-24-14-17-5-3-4-10-25-17/h1-12,24H,13-14,23H2,(H,26,27).
What are the key properties of N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 388.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-5-[(pyridin-2-ylmethylamino)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 68700472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).