N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide

C21H25N3O3S — CID 110302420

IUPACN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide
SMILESCOc1ccc2cc(CCC(=O)NCC(c3cccs3)N(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C21H25N3O3S/c1-24(2)18(19-5-4-10-28-19)13-22-20(25)9-7-15-11-14-6-8-16(27-3)12-17(14)23-21(15)26/h4-6,8,10-12,18H,7,9,13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyRHKRVKNWOFKKKH-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.95
Rot. Bonds8

About N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide (PubChem CID 110302420) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide
PubChem CID110302420
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide
SMILESCOc1ccc2cc(CCC(=O)NCC(c3cccs3)N(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C21H25N3O3S/c1-24(2)18(19-5-4-10-28-19)13-22-20(25)9-7-15-11-14-6-8-16(27-3)12-17(14)23-21(15)26/h4-6,8,10-12,18H,7,9,13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyRHKRVKNWOFKKKH-UHFFFAOYSA-N
XLogP2.95
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-fluorophenyl)propanamide
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3-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,1-dimethylurea
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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide (CID 110302420) is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide is COc1ccc2cc(CCC(=O)NCC(c3cccs3)N(C)C)c(=O)[nH]c2c1.
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide?
The InChIKey is RHKRVKNWOFKKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-24(2)18(19-5-4-10-28-19)13-22-20(25)9-7-15-11-14-6-8-16(27-3)12-17(14)23-21(15)26/h4-6,8,10-12,18H,7,9,13H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide?
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide has a molecular weight of 399.52 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide is sourced from PubChem (CID 110302420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).