N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide

C24H23ClN4O2S — CID 165154198

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCOc4ccccc4)s3)ccc12
InChIInChI=1S/C24H23ClN4O2S/c25-20-13-21(32-22(20)15-27-10-11-31-18-4-2-1-3-5-18)24(30)29-14-16-6-7-19-17(12-16)8-9-28-23(19)26/h1-9,12-13,27H,10-11,14-15H2,(H2,26,28)(H,29,30)
InChIKeySAOAJRAIEOSQGW-UHFFFAOYSA-N
MW466.99 g/mol
LogP4.63
Rot. Bonds9

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide (PubChem CID 165154198) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide
PubChem CID165154198
Molecular FormulaC24H23ClN4O2S
Molecular Weight466.99 g/mol
Exact Mass466.12
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCOc4ccccc4)s3)ccc12
InChIInChI=1S/C24H23ClN4O2S/c25-20-13-21(32-22(20)15-27-10-11-31-18-4-2-1-3-5-18)24(30)29-14-16-6-7-19-17(12-16)8-9-28-23(19)26/h1-9,12-13,27H,10-11,14-15H2,(H2,26,28)(H,29,30)
InChIKeySAOAJRAIEOSQGW-UHFFFAOYSA-N
XLogP4.63
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-pyridinyl)-4H-thieno[3,2-c][1]benzopyran-2-carboxamide
CID 16195347
5-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)thiophene-2-carboxamide
CID 117093443
N-[[5-(2-amino-4-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24985498
N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24951559
(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-(methoxymethyl)piperazin-2-one
CID 54466603
Phenyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinoline-7-carbonyl]amino]acetate
CID 57061325
N-(3-chloropyridin-2-yl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-2-carboxamide
CID 57900342
[4-[6-Amino-5-[(5-chlorothiophen-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58886227
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzothiophen-2-yl)methanone
CID 59604368
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 59604692
3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683603
N-[[5-(6-amino-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59766899

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide (CID 165154198) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide is Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CNCCOc4ccccc4)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide?
The InChIKey is SAOAJRAIEOSQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S/c25-20-13-21(32-22(20)15-27-10-11-31-18-4-2-1-3-5-18)24(30)29-14-16-6-7-19-17(12-16)8-9-28-23(19)26/h1-9,12-13,27H,10-11,14-15H2,(H2,26,28)(H,29,30).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide has a molecular weight of 466.99 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 165154198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).