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

C29H21Cl2F3N4O3S — CID 167576951

IUPAC2-chloro-4-[[2-chloro-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(CN3C(=O)c4sc(Cl)cc4CC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C29H21Cl2F3N4O3S/c1-15-8-25(36-13-20(15)29(32,33)34)37-27(40)19-6-5-16(9-21(19)30)14-38-22(12-18-4-2-3-7-35-18)23(39)10-17-11-24(31)42-26(17)28(38)41/h2-9,11,13,22H,10,12,14H2,1H3,(H,36,37,40)
InChIKeyGQYVXASUHPOADA-UHFFFAOYSA-N
MW633.48 g/mol
LogP6.80
Rot. Bonds6

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

2-chloro-4-[[2-chloro-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 167576951) has the molecular formula C29H21Cl2F3N4O3S and a molecular weight of 633.48 g/mol. Its IUPAC name is 2-chloro-4-[[2-chloro-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[2-chloro-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID167576951
Molecular FormulaC29H21Cl2F3N4O3S
Molecular Weight633.48 g/mol
Exact Mass632.07
IUPAC Name2-chloro-4-[[2-chloro-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(CN3C(=O)c4sc(Cl)cc4CC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C29H21Cl2F3N4O3S/c1-15-8-25(36-13-20(15)29(32,33)34)37-27(40)19-6-5-16(9-21(19)30)14-38-22(12-18-4-2-3-7-35-18)23(39)10-17-11-24(31)42-26(17)28(38)41/h2-9,11,13,22H,10,12,14H2,1H3,(H,36,37,40)
InChIKeyGQYVXASUHPOADA-UHFFFAOYSA-N
XLogP6.80
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.48
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-chloro-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 2-chloro-4-[[2-chloro-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 167576951) is 2-chloro-4-[[2-chloro-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-4-[[2-chloro-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-4-[[2-chloro-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1cc(NC(=O)c2ccc(CN3C(=O)c4sc(Cl)cc4CC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-chloro-4-[[2-chloro-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is GQYVXASUHPOADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2F3N4O3S/c1-15-8-25(36-13-20(15)29(32,33)34)37-27(40)19-6-5-16(9-21(19)30)14-38-22(12-18-4-2-3-7-35-18)23(39)10-17-11-24(31)42-26(17)28(38)41/h2-9,11,13,22H,10,12,14H2,1H3,(H,36,37,40).
What are the key properties of 2-chloro-4-[[2-chloro-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide?
2-chloro-4-[[2-chloro-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 633.48 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-chloro-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 167576951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).