(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

C21H19NO4S2 — CID 9075490

IUPAC(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESCOc1cc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc2c1OCCO2
InChIInChI=1S/C21H19NO4S2/c1-24-15-11-13(12-16-20(15)26-8-7-25-16)21(23)22-6-4-17-14(5-10-28-17)19(22)18-3-2-9-27-18/h2-3,5,9-12,19H,4,6-8H2,1H3/t19-/m0/s1
InChIKeyPZIJVOSLQIHBKB-IBGZPJMESA-N
MW413.52 g/mol
LogP4.38
Rot. Bonds3

About (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 9075490) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
PubChem CID9075490
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Name(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESCOc1cc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc2c1OCCO2
InChIInChI=1S/C21H19NO4S2/c1-24-15-11-13(12-16-20(15)26-8-7-25-16)21(23)22-6-4-17-14(5-10-28-17)19(22)18-3-2-9-27-18/h2-3,5,9-12,19H,4,6-8H2,1H3/t19-/m0/s1
InChIKeyPZIJVOSLQIHBKB-IBGZPJMESA-N
XLogP4.38
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone with MolForge

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Related Compounds

(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9075494
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55383098
methyl 4-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoate
CID 9075048
(3,5-difluorophenyl)-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9075024
(4-methylphenyl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9074460
2,3-dihydro-1,4-dioxin-5-yl-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 124606633
2-(4-acetyl-2-methoxyphenoxy)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 41113066
(3,4-difluorophenyl)-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9074636
(2-bromo-5-methoxyphenyl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 16577027
(3-morpholin-4-ylsulfonylphenyl)-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 41079148
methyl 5-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)thiophene-2-carboxylate
CID 42942144
3-(2-methoxyphenyl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 9075123

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The IUPAC name of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 9075490) is (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.
What is the SMILES notation for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The canonical SMILES for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is COc1cc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc2c1OCCO2.
What is the InChIKey of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The InChIKey is PZIJVOSLQIHBKB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-24-15-11-13(12-16-20(15)26-8-7-25-16)21(23)22-6-4-17-14(5-10-28-17)19(22)18-3-2-9-27-18/h2-3,5,9-12,19H,4,6-8H2,1H3/t19-/m0/s1.
What are the key properties of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 413.52 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 9075490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).