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

C18H20BrNO3S — CID 46442107

IUPAC(4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCCC1c2ccsc2CCN1C(=O)c1cc(OC)c(Br)c(OC)c1
InChIInChI=1S/C18H20BrNO3S/c1-4-13-12-6-8-24-16(12)5-7-20(13)18(21)11-9-14(22-2)17(19)15(10-11)23-3/h6,8-10,13H,4-5,7H2,1-3H3
InChIKeyBKXKEEYBPBDNAD-UHFFFAOYSA-N
MW410.33 g/mol
LogP4.68
Rot. Bonds4

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

(4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 46442107) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is (4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
PubChem CID46442107
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Name(4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
SMILESCCC1c2ccsc2CCN1C(=O)c1cc(OC)c(Br)c(OC)c1
InChIInChI=1S/C18H20BrNO3S/c1-4-13-12-6-8-24-16(12)5-7-20(13)18(21)11-9-14(22-2)17(19)15(10-11)23-3/h6,8-10,13H,4-5,7H2,1-3H3
InChIKeyBKXKEEYBPBDNAD-UHFFFAOYSA-N
XLogP4.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 17465789
(3,5-diaminophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 61107490
5-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 27331771
(3-amino-4-bromophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 61107331
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-fluoro-4-pyridinyl)methanone
CID 61293484
(2-chloro-4-pyridinyl)-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 93418573
(5-bromo-2-methylphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 65309737
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(3-fluorophenyl)methanone
CID 18093063
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-ethoxy-3-methoxyphenyl)-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 8949543
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 55440765
(4-bromo-1H-pyrrol-2-yl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 47124034

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The IUPAC name of (4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 46442107) is (4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.
What is the SMILES notation for (4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The canonical SMILES for (4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is CCC1c2ccsc2CCN1C(=O)c1cc(OC)c(Br)c(OC)c1.
What is the InChIKey of (4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
The InChIKey is BKXKEEYBPBDNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-4-13-12-6-8-24-16(12)5-7-20(13)18(21)11-9-14(22-2)17(19)15(10-11)23-3/h6,8-10,13H,4-5,7H2,1-3H3.
What are the key properties of (4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?
(4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 410.33 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethoxyphenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 46442107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).