7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide

C29H23F2NO3S — CID 155135253

IUPAC7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1sc2c(-c3cc(F)cc(F)c3)cccc2c1C1=CCOCC1
InChIInChI=1S/C29H23F2NO3S/c30-19-14-18(15-20(31)16-19)21-5-3-6-23-26(17-8-11-34-12-9-17)28(36-27(21)23)29(33)32-24-10-13-35-25-7-2-1-4-22(24)25/h1-8,14-16,24H,9-13H2,(H,32,33)/t24-/m0/s1
InChIKeyMZEXPSGJESMTME-DEOSSOPVSA-N
MW503.57 g/mol
LogP6.90
Rot. Bonds4

About 7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide

7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide (PubChem CID 155135253) has the molecular formula C29H23F2NO3S and a molecular weight of 503.57 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide
PubChem CID155135253
Molecular FormulaC29H23F2NO3S
Molecular Weight503.57 g/mol
Exact Mass503.14
IUPAC Name7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1sc2c(-c3cc(F)cc(F)c3)cccc2c1C1=CCOCC1
InChIInChI=1S/C29H23F2NO3S/c30-19-14-18(15-20(31)16-19)21-5-3-6-23-26(17-8-11-34-12-9-17)28(36-27(21)23)29(33)32-24-10-13-35-25-7-2-1-4-22(24)25/h1-8,14-16,24H,9-13H2,(H,32,33)/t24-/m0/s1
InChIKeyMZEXPSGJESMTME-DEOSSOPVSA-N
XLogP6.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)thieno[3,2-b]pyridine-2-carboxamide
CID 155135421
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide
CID 155138717
7-(2,3-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 146500568
7-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide
CID 155125906
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 8819787
4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 134502143
N-(3,4-dihydro-2H-chromen-4-yl)-2-fluorobenzamide
CID 18193126
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 9193206
N-(3,4-dihydro-2H-chromen-4-yl)-2-fluoro-6-hydroxybenzamide
CID 104916741
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylthiophene-2-carboxamide
CID 31284395
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-fluoro-4-methylbenzamide
CID 9091658
7-(2-chloro-4-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoropropan-2-yl)thieno[3,2-b]pyridine-2-carboxamide
CID 155135571

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide (CID 155135253) is 7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide is O=C(N[C@H]1CCOc2ccccc21)c1sc2c(-c3cc(F)cc(F)c3)cccc2c1C1=CCOCC1.
What is the InChIKey of 7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is MZEXPSGJESMTME-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H23F2NO3S/c30-19-14-18(15-20(31)16-19)21-5-3-6-23-26(17-8-11-34-12-9-17)28(36-27(21)23)29(33)32-24-10-13-35-25-7-2-1-4-22(24)25/h1-8,14-16,24H,9-13H2,(H,32,33)/t24-/m0/s1.
What are the key properties of 7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide?
7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(3,6-dihydro-2H-pyran-4-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 155135253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).