N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane

C45H59Cl3N8O4S2 — CID 167533149

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane
SMILESC.CN(C)CCCCO.CN(C)CCCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CCl)s3)ccc12
InChIInChI=1S/C22H27ClN4O2S.C16H13Cl2N3OS.C6H15NO.CH4/c1-27(2)9-3-4-10-29-14-20-18(23)12-19(30-20)22(28)26-13-15-5-6-17-16(11-15)7-8-25-21(17)24;17-7-14-12(18)6-13(23-14)16(22)21-8-9-1-2-11-10(5-9)3-4-20-15(11)19;1-7(2)5-3-4-6-8;/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H2,24,25)(H,26,28);1-6H,7-8H2,(H2,19,20)(H,21,22);8H,3-6H2,1-2H3;1H4
InChIKeyAFWSCNOLMAQUQN-UHFFFAOYSA-N
MW946.51 g/mol
LogP9.48
Rot. Bonds18

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane (PubChem CID 167533149) has the molecular formula C45H59Cl3N8O4S2 and a molecular weight of 946.51 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane
PubChem CID167533149
Molecular FormulaC45H59Cl3N8O4S2
Molecular Weight946.51 g/mol
Exact Mass944.32
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane
SMILESC.CN(C)CCCCO.CN(C)CCCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CCl)s3)ccc12
InChIInChI=1S/C22H27ClN4O2S.C16H13Cl2N3OS.C6H15NO.CH4/c1-27(2)9-3-4-10-29-14-20-18(23)12-19(30-20)22(28)26-13-15-5-6-17-16(11-15)7-8-25-21(17)24;17-7-14-12(18)6-13(23-14)16(22)21-8-9-1-2-11-10(5-9)3-4-20-15(11)19;1-7(2)5-3-4-6-8;/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H2,24,25)(H,26,28);1-6H,7-8H2,(H2,19,20)(H,21,22);8H,3-6H2,1-2H3;1H4
InChIKeyAFWSCNOLMAQUQN-UHFFFAOYSA-N
XLogP9.48
TPSA171.96 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.51
LogP ≤ 59.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane (CID 167533149) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane is C.CN(C)CCCCO.CN(C)CCCCOCc1sc(C(=O)NCc2ccc3c(N)nccc3c2)cc1Cl.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CCl)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane?
The InChIKey is AFWSCNOLMAQUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S.C16H13Cl2N3OS.C6H15NO.CH4/c1-27(2)9-3-4-10-29-14-20-18(23)12-19(30-20)22(28)26-13-15-5-6-17-16(11-15)7-8-25-21(17)24;17-7-14-12(18)6-13(23-14)16(22)21-8-9-1-2-11-10(5-9)3-4-20-15(11)19;1-7(2)5-3-4-6-8;/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3,(H2,24,25)(H,26,28);1-6H,7-8H2,(H2,19,20)(H,21,22);8H,3-6H2,1-2H3;1H4.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane?
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane has a molecular weight of 946.51 g/mol, XLogP of 9.48, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(chloromethyl)thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[4-(dimethylamino)butoxymethyl]thiophene-2-carboxamide;4-(dimethylamino)butan-1-ol;methane is sourced from PubChem (CID 167533149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).