(4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one

C19H20Cl2N2O2S — CID 90260266

IUPAC(4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one
SMILESCC[C@@H]1NC(=O)c2sc(N3CCOCC3)cc2[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N2O2S/c1-2-15-17(11-3-4-13(20)14(21)9-11)12-10-16(23-5-7-25-8-6-23)26-18(12)19(24)22-15/h3-4,9-10,15,17H,2,5-8H2,1H3,(H,22,24)/t15-,17+/m0/s1
InChIKeySYNIYWNAOPKEEI-DOTOQJQBSA-N
MW411.35 g/mol
LogP4.55
Rot. Bonds3

About (4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one

(4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one (PubChem CID 90260266) has the molecular formula C19H20Cl2N2O2S and a molecular weight of 411.35 g/mol. Its IUPAC name is (4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name(4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one
PubChem CID90260266
Molecular FormulaC19H20Cl2N2O2S
Molecular Weight411.35 g/mol
Exact Mass410.06
IUPAC Name(4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one
SMILESCC[C@@H]1NC(=O)c2sc(N3CCOCC3)cc2[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N2O2S/c1-2-15-17(11-3-4-13(20)14(21)9-11)12-10-16(23-5-7-25-8-6-23)26-18(12)19(24)22-15/h3-4,9-10,15,17H,2,5-8H2,1H3,(H,22,24)/t15-,17+/m0/s1
InChIKeySYNIYWNAOPKEEI-DOTOQJQBSA-N
XLogP4.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one?
The IUPAC name of (4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one (CID 90260266) is (4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one.
What is the SMILES notation for (4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one?
The canonical SMILES for (4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one is CC[C@@H]1NC(=O)c2sc(N3CCOCC3)cc2[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one?
The InChIKey is SYNIYWNAOPKEEI-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2S/c1-2-15-17(11-3-4-13(20)14(21)9-11)12-10-16(23-5-7-25-8-6-23)26-18(12)19(24)22-15/h3-4,9-10,15,17H,2,5-8H2,1H3,(H,22,24)/t15-,17+/m0/s1.
What are the key properties of (4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one?
(4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one has a molecular weight of 411.35 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(3,4-dichlorophenyl)-5-ethyl-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one is sourced from PubChem (CID 90260266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).