N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide

C28H27FN2O2S — CID 155125911

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide
SMILESCc1cc(F)cc(C)c1-c1ccnc2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)sc12
InChIInChI=1S/C28H27FN2O2S/c1-15(2)23-25-26(20(9-11-30-25)24-16(3)13-18(29)14-17(24)4)34-27(23)28(32)31-21-10-12-33-22-8-6-5-7-19(21)22/h5-9,11,13-15,21H,10,12H2,1-4H3,(H,31,32)/t21-/m0/s1
InChIKeyIULVRMOLHMKLNZ-NRFANRHFSA-N
MW474.60 g/mol
LogP7.10
Rot. Bonds4

About N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide (PubChem CID 155125911) has the molecular formula C28H27FN2O2S and a molecular weight of 474.60 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide
PubChem CID155125911
Molecular FormulaC28H27FN2O2S
Molecular Weight474.60 g/mol
Exact Mass474.18
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide
SMILESCc1cc(F)cc(C)c1-c1ccnc2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)sc12
InChIInChI=1S/C28H27FN2O2S/c1-15(2)23-25-26(20(9-11-30-25)24-16(3)13-18(29)14-17(24)4)34-27(23)28(32)31-21-10-12-33-22-8-6-5-7-19(21)22/h5-9,11,13-15,21H,10,12H2,1-4H3,(H,31,32)/t21-/m0/s1
InChIKeyIULVRMOLHMKLNZ-NRFANRHFSA-N
XLogP7.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide (CID 155125911) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide is Cc1cc(F)cc(C)c1-c1ccnc2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)sc12.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is IULVRMOLHMKLNZ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27FN2O2S/c1-15(2)23-25-26(20(9-11-30-25)24-16(3)13-18(29)14-17(24)4)34-27(23)28(32)31-21-10-12-33-22-8-6-5-7-19(21)22/h5-9,11,13-15,21H,10,12H2,1-4H3,(H,31,32)/t21-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 474.60 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(4-fluoro-2,6-dimethylphenyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 155125911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).