N-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide

C27H29N3O3S — CID 171446078

IUPACN-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide
SMILESCOc1ccc(COc2cc(-c3cc(C(=O)NCCCN(C)C)cs3)cc3cccnc23)cc1
InChIInChI=1S/C27H29N3O3S/c1-30(2)13-5-12-29-27(31)22-16-25(34-18-22)21-14-20-6-4-11-28-26(20)24(15-21)33-17-19-7-9-23(32-3)10-8-19/h4,6-11,14-16,18H,5,12-13,17H2,1-3H3,(H,29,31)
InChIKeyBTWAMIMPEAQKGB-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.23
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide

N-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide (PubChem CID 171446078) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide
PubChem CID171446078
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide
SMILESCOc1ccc(COc2cc(-c3cc(C(=O)NCCCN(C)C)cs3)cc3cccnc23)cc1
InChIInChI=1S/C27H29N3O3S/c1-30(2)13-5-12-29-27(31)22-16-25(34-18-22)21-14-20-6-4-11-28-26(20)24(15-21)33-17-19-7-9-23(32-3)10-8-19/h4,6-11,14-16,18H,5,12-13,17H2,1-3H3,(H,29,31)
InChIKeyBTWAMIMPEAQKGB-UHFFFAOYSA-N
XLogP5.23
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.23
H-Bond Donors ≤ 51
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-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide (CID 171446078) is N-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide is COc1ccc(COc2cc(-c3cc(C(=O)NCCCN(C)C)cs3)cc3cccnc23)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide?
The InChIKey is BTWAMIMPEAQKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-30(2)13-5-12-29-27(31)22-16-25(34-18-22)21-14-20-6-4-11-28-26(20)24(15-21)33-17-19-7-9-23(32-3)10-8-19/h4,6-11,14-16,18H,5,12-13,17H2,1-3H3,(H,29,31).
What are the key properties of N-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide?
N-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-5-[8-[(4-methoxyphenyl)methoxy]quinolin-6-yl]thiophene-3-carboxamide is sourced from PubChem (CID 171446078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).