2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide

C29H22ClF3N4O4S — CID 167658083

IUPAC2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(NC(=O)c2ccc(CN3C(=O)c4sccc4CC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C29H22ClF3N4O4S/c1-41-24-13-25(35-14-20(24)29(31,32)33)36-27(39)19-6-5-16(10-21(19)30)15-37-22(12-18-4-2-3-8-34-18)23(38)11-17-7-9-42-26(17)28(37)40/h2-10,13-14,22H,11-12,15H2,1H3,(H,35,36,39)
InChIKeyRODFFODBUKBDDP-UHFFFAOYSA-N
MW615.03 g/mol
LogP5.85
Rot. Bonds7

About 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide

2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 167658083) has the molecular formula C29H22ClF3N4O4S and a molecular weight of 615.03 g/mol. Its IUPAC name is 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID167658083
Molecular FormulaC29H22ClF3N4O4S
Molecular Weight615.03 g/mol
Exact Mass614.10
IUPAC Name2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(NC(=O)c2ccc(CN3C(=O)c4sccc4CC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C29H22ClF3N4O4S/c1-41-24-13-25(35-14-20(24)29(31,32)33)36-27(39)19-6-5-16(10-21(19)30)15-37-22(12-18-4-2-3-8-34-18)23(38)11-17-7-9-42-26(17)28(37)40/h2-10,13-14,22H,11-12,15H2,1H3,(H,35,36,39)
InChIKeyRODFFODBUKBDDP-UHFFFAOYSA-N
XLogP5.85
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.03
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 167658083) is 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide is COc1cc(NC(=O)c2ccc(CN3C(=O)c4sccc4CC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is RODFFODBUKBDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N4O4S/c1-41-24-13-25(35-14-20(24)29(31,32)33)36-27(39)19-6-5-16(10-21(19)30)15-37-22(12-18-4-2-3-8-34-18)23(38)11-17-7-9-42-26(17)28(37)40/h2-10,13-14,22H,11-12,15H2,1H3,(H,35,36,39).
What are the key properties of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide?
2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 615.03 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 167658083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).