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

C22H27ClN4O2S — CID 167553538

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane
SMILESC.CC(=O)CCCNCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl
InChIInChI=1S/C21H23ClN4O2S.CH4/c1-13(27)3-2-7-24-12-19-17(22)10-18(29-19)21(28)26-11-14-4-5-16-15(9-14)6-8-25-20(16)23;/h4-6,8-10,24H,2-3,7,11-12H2,1H3,(H2,23,25)(H,26,28);1H4
InChIKeyCSFUEBSBMRPCSO-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.56
Rot. Bonds9

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

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane (PubChem CID 167553538) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane
PubChem CID167553538
Molecular FormulaC22H27ClN4O2S
Molecular Weight447.00 g/mol
Exact Mass446.15
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane
SMILESC.CC(=O)CCCNCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl
InChIInChI=1S/C21H23ClN4O2S.CH4/c1-13(27)3-2-7-24-12-19-17(22)10-18(29-19)21(28)26-11-14-4-5-16-15(9-14)6-8-25-20(16)23;/h4-6,8-10,24H,2-3,7,11-12H2,1H3,(H2,23,25)(H,26,28);1H4
InChIKeyCSFUEBSBMRPCSO-UHFFFAOYSA-N
XLogP4.56
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane (CID 167553538) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane is C.CC(=O)CCCNCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane?
The InChIKey is CSFUEBSBMRPCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S.CH4/c1-13(27)3-2-7-24-12-19-17(22)10-18(29-19)21(28)26-11-14-4-5-16-15(9-14)6-8-25-20(16)23;/h4-6,8-10,24H,2-3,7,11-12H2,1H3,(H2,23,25)(H,26,28);1H4.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane has a molecular weight of 447.00 g/mol, XLogP of 4.56, 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-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane is sourced from PubChem (CID 167553538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).