(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C19H22N2O5S — CID 55440765

IUPAC(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCCOc1cc(C(=O)N2CCc3sccc3C2CC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H22N2O5S/c1-4-14-12-7-9-27-18(12)6-8-20(14)19(22)13-10-17(26-5-2)16(25-3)11-15(13)21(23)24/h7,9-11,14H,4-6,8H2,1-3H3
InChIKeyIYJGIIQETNMSLQ-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.21
Rot. Bonds6

About (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 55440765) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID55440765
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCCOc1cc(C(=O)N2CCc3sccc3C2CC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H22N2O5S/c1-4-14-12-7-9-27-18(12)6-8-20(14)19(22)13-10-17(26-5-2)16(25-3)11-15(13)21(23)24/h7,9-11,14H,4-6,8H2,1-3H3
InChIKeyIYJGIIQETNMSLQ-UHFFFAOYSA-N
XLogP4.21
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 46442107
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
(4-ethoxy-3-methoxyphenyl)-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 8949543
(3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 17465789
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 51239354
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
(3,5-diaminophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 61107490
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
(5-bromo-2-methylphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 65309737

Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The IUPAC name of (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 55440765) is (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.
What is the SMILES notation for (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The canonical SMILES for (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is CCOc1cc(C(=O)N2CCc3sccc3C2CC)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is IYJGIIQETNMSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-4-14-12-7-9-27-18(12)6-8-20(14)19(22)13-10-17(26-5-2)16(25-3)11-15(13)21(23)24/h7,9-11,14H,4-6,8H2,1-3H3.
What are the key properties of (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 390.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 55440765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).