(E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide

C24H25FN2O3S — CID 176565827

IUPAC(E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide
SMILESCc1csc2c(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CC(N)=O)c(C3CC3)nc12
InChIInChI=1S/C24H25FN2O3S/c1-13-12-31-24-21(14-4-6-16(25)7-5-14)19(23(15-2-3-15)27-22(13)24)9-8-17(28)10-18(29)11-20(26)30/h4-9,12,15,17-18,28-29H,2-3,10-11H2,1H3,(H2,26,30)/b9-8+/t17-,18-/m1/s1
InChIKeyQVAJUKMXMMSGKM-RKQNLGICSA-N
MW440.54 g/mol
LogP4.29
Rot. Bonds8

About (E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide

(E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide (PubChem CID 176565827) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is (E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide.

Molecular Properties

Compound Name(E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide
PubChem CID176565827
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name(E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide
SMILESCc1csc2c(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CC(N)=O)c(C3CC3)nc12
InChIInChI=1S/C24H25FN2O3S/c1-13-12-31-24-21(14-4-6-16(25)7-5-14)19(23(15-2-3-15)27-22(13)24)9-8-17(28)10-18(29)11-20(26)30/h4-9,12,15,17-18,28-29H,2-3,10-11H2,1H3,(H2,26,30)/b9-8+/t17-,18-/m1/s1
InChIKeyQVAJUKMXMMSGKM-RKQNLGICSA-N
XLogP4.29
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
(Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 100942119
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 6366718
calcium;(E,3R,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173005876
(3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol
CID 90827311
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-8-methylquinolin-3-yl]hept-6-ene-1,3,5-triol
CID 23206154
(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-7-methylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 70908291
7-[2-cyclopropyl-5,6-bis(ethenyl)-4-(4-fluorophenyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 123272894
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 159019647
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;bis((E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol)
CID 158223348
3-methylbutyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 141455581
(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 22412416

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide?
The IUPAC name of (E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide (CID 176565827) is (E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide.
What is the SMILES notation for (E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide?
The canonical SMILES for (E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide is Cc1csc2c(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CC(N)=O)c(C3CC3)nc12.
What is the InChIKey of (E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide?
The InChIKey is QVAJUKMXMMSGKM-RKQNLGICSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-13-12-31-24-21(14-4-6-16(25)7-5-14)19(23(15-2-3-15)27-22(13)24)9-8-17(28)10-18(29)11-20(26)30/h4-9,12,15,17-18,28-29H,2-3,10-11H2,1H3,(H2,26,30)/b9-8+/t17-,18-/m1/s1.
What are the key properties of (E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide?
(E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide has a molecular weight of 440.54 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[5-cyclopropyl-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridin-6-yl]-3,5-dihydroxyhept-6-enamide is sourced from PubChem (CID 176565827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).