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

C26H21F3N2O2S — CID 155135257

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-yl-7-(2,3,6-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxamide
SMILESCC(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)sc2c(-c3c(F)ccc(F)c3F)ccnc12
InChIInChI=1S/C26H21F3N2O2S/c1-13(2)20-23-24(15(9-11-30-23)21-16(27)7-8-17(28)22(21)29)34-25(20)26(32)31-18-10-12-33-19-6-4-3-5-14(18)19/h3-9,11,13,18H,10,12H2,1-2H3,(H,31,32)/t18-/m0/s1
InChIKeyCQEZQYXYIXGBPG-SFHVURJKSA-N
MW482.53 g/mol
LogP6.76
Rot. Bonds4

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

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-yl-7-(2,3,6-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 155135257) has the molecular formula C26H21F3N2O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-yl-7-(2,3,6-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-yl-7-(2,3,6-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxamide
PubChem CID155135257
Molecular FormulaC26H21F3N2O2S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-yl-7-(2,3,6-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxamide
SMILESCC(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)sc2c(-c3c(F)ccc(F)c3F)ccnc12
InChIInChI=1S/C26H21F3N2O2S/c1-13(2)20-23-24(15(9-11-30-23)21-16(27)7-8-17(28)22(21)29)34-25(20)26(32)31-18-10-12-33-19-6-4-3-5-14(18)19/h3-9,11,13,18H,10,12H2,1-2H3,(H,31,32)/t18-/m0/s1
InChIKeyCQEZQYXYIXGBPG-SFHVURJKSA-N
XLogP6.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-yl-7-(2,3,6-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-yl-7-(2,3,6-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxamide (CID 155135257) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-yl-7-(2,3,6-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-yl-7-(2,3,6-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-yl-7-(2,3,6-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxamide is CC(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)sc2c(-c3c(F)ccc(F)c3F)ccnc12.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-yl-7-(2,3,6-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is CQEZQYXYIXGBPG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H21F3N2O2S/c1-13(2)20-23-24(15(9-11-30-23)21-16(27)7-8-17(28)22(21)29)34-25(20)26(32)31-18-10-12-33-19-6-4-3-5-14(18)19/h3-9,11,13,18H,10,12H2,1-2H3,(H,31,32)/t18-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-yl-7-(2,3,6-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-yl-7-(2,3,6-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 482.53 g/mol, XLogP of 6.76, 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]-3-propan-2-yl-7-(2,3,6-trifluorophenyl)thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 155135257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).