N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide

C26H29FN2O2S — CID 155125924

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide
SMILESCC(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)sc2c(C3(F)CCCCC3)ccnc12
InChIInChI=1S/C26H29FN2O2S/c1-16(2)21-22-23(18(10-14-28-22)26(27)12-6-3-7-13-26)32-24(21)25(30)29-19-11-15-31-20-9-5-4-8-17(19)20/h4-5,8-10,14,16,19H,3,6-7,11-13,15H2,1-2H3,(H,29,30)/t19-/m0/s1
InChIKeyWMXFOSJGEJDCOC-IBGZPJMESA-N
MW452.60 g/mol
LogP6.80
Rot. Bonds4

About N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide (PubChem CID 155125924) has the molecular formula C26H29FN2O2S and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide
PubChem CID155125924
Molecular FormulaC26H29FN2O2S
Molecular Weight452.60 g/mol
Exact Mass452.19
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide
SMILESCC(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)sc2c(C3(F)CCCCC3)ccnc12
InChIInChI=1S/C26H29FN2O2S/c1-16(2)21-22-23(18(10-14-28-22)26(27)12-6-3-7-13-26)32-24(21)25(30)29-19-11-15-31-20-9-5-4-8-17(19)20/h4-5,8-10,14,16,19H,3,6-7,11-13,15H2,1-2H3,(H,29,30)/t19-/m0/s1
InChIKeyWMXFOSJGEJDCOC-IBGZPJMESA-N
XLogP6.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.80
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-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide (CID 155125924) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(1-fluorocyclohexyl)-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-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide is CC(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)sc2c(C3(F)CCCCC3)ccnc12.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is WMXFOSJGEJDCOC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29FN2O2S/c1-16(2)21-22-23(18(10-14-28-22)26(27)12-6-3-7-13-26)32-24(21)25(30)29-19-11-15-31-20-9-5-4-8-17(19)20/h4-5,8-10,14,16,19H,3,6-7,11-13,15H2,1-2H3,(H,29,30)/t19-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 6.80, 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-(1-fluorocyclohexyl)-3-propan-2-ylthieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 155125924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).