N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide

C24H24N2O3S — CID 92707626

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(N2CCCc3ccccc32)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H24N2O3S/c1-16(18-8-9-20-21(15-18)29-14-13-28-20)25-24(27)22-10-11-23(30-22)26-12-4-6-17-5-2-3-7-19(17)26/h2-3,5,7-11,15-16H,4,6,12-14H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyYRLYWNYUSASDMF-MRXNPFEDSA-N
MW420.53 g/mol
LogP5.09
Rot. Bonds4

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide (PubChem CID 92707626) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide
PubChem CID92707626
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(N2CCCc3ccccc32)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H24N2O3S/c1-16(18-8-9-20-21(15-18)29-14-13-28-20)25-24(27)22-10-11-23(30-22)26-12-4-6-17-5-2-3-7-19(17)26/h2-3,5,7-11,15-16H,4,6,12-14H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyYRLYWNYUSASDMF-MRXNPFEDSA-N
XLogP5.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 55580755
4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
CID 55360616
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 51582804
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 18158025
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 62787001
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(dimethylamino)benzamide
CID 51177608
1-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopropane-1-carboxamide
CID 65463806
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 134025205
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 18200304
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide (CID 92707626) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide is C[C@@H](NC(=O)c1ccc(N2CCCc3ccccc32)s1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide?
The InChIKey is YRLYWNYUSASDMF-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-16(18-8-9-20-21(15-18)29-14-13-28-20)25-24(27)22-10-11-23(30-22)26-12-4-6-17-5-2-3-7-19(17)26/h2-3,5,7-11,15-16H,4,6,12-14H2,1H3,(H,25,27)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide is sourced from PubChem (CID 92707626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).