N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide

C31H29F2N3O2S — CID 21086972

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc3cc4ccccc4nc3s2)c1
InChIInChI=1S/C31H29F2N3O2S/c1-2-19-6-5-7-20(10-19)17-34-18-28(37)27(13-21-11-24(32)16-25(33)12-21)35-30(38)29-15-23-14-22-8-3-4-9-26(22)36-31(23)39-29/h3-12,14-16,27-28,34,37H,2,13,17-18H2,1H3,(H,35,38)
InChIKeyOZQVOYCHGPQLRD-UHFFFAOYSA-N
MW545.66 g/mol
LogP5.78
Rot. Bonds10

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide (PubChem CID 21086972) has the molecular formula C31H29F2N3O2S and a molecular weight of 545.66 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide
PubChem CID21086972
Molecular FormulaC31H29F2N3O2S
Molecular Weight545.66 g/mol
Exact Mass545.19
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc3cc4ccccc4nc3s2)c1
InChIInChI=1S/C31H29F2N3O2S/c1-2-19-6-5-7-20(10-19)17-34-18-28(37)27(13-21-11-24(32)16-25(33)12-21)35-30(38)29-15-23-14-22-8-3-4-9-26(22)36-31(23)39-29/h3-12,14-16,27-28,34,37H,2,13,17-18H2,1H3,(H,35,38)
InChIKeyOZQVOYCHGPQLRD-UHFFFAOYSA-N
XLogP5.78
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide
CID 10228452
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 57462762
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,6-naphthyridine-2-carboxamide
CID 21086406
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
CID 21086970
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 57462802
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 21086747
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-phenylpyridine-3-carboxamide
CID 70881611

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide (CID 21086972) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc3cc4ccccc4nc3s2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is OZQVOYCHGPQLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O2S/c1-2-19-6-5-7-20(10-19)17-34-18-28(37)27(13-21-11-24(32)16-25(33)12-21)35-30(38)29-15-23-14-22-8-3-4-9-26(22)36-31(23)39-29/h3-12,14-16,27-28,34,37H,2,13,17-18H2,1H3,(H,35,38).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 545.66 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 21086972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).