2-chloro-4-[[2-chloro-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

C29H21Cl2F3N4O4S — CID 167582827

IUPAC2-chloro-4-[[2-chloro-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)c4sc(Cl)cc4CC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C29H21Cl2F3N4O4S/c1-42-23-12-25(36-13-19(23)29(32,33)34)37-27(40)18-6-5-15(8-20(18)30)14-38-21(11-17-4-2-3-7-35-17)22(39)9-16-10-24(31)43-26(16)28(38)41/h2-8,10,12-13,21H,9,11,14H2,1H3,(H,36,37,40)
InChIKeyHKEDZTHICPHAAR-UHFFFAOYSA-N
MW649.48 g/mol
LogP6.50
Rot. Bonds7

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-methoxy-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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 167582827) has the molecular formula C29H21Cl2F3N4O4S and a molecular weight of 649.48 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-methoxy-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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID167582827
Molecular FormulaC29H21Cl2F3N4O4S
Molecular Weight649.48 g/mol
Exact Mass648.06
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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(NC(=O)c2ccc(CN3C(=O)c4sc(Cl)cc4CC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C29H21Cl2F3N4O4S/c1-42-23-12-25(36-13-19(23)29(32,33)34)37-27(40)18-6-5-15(8-20(18)30)14-38-21(11-17-4-2-3-7-35-17)22(39)9-16-10-24(31)43-26(16)28(38)41/h2-8,10,12-13,21H,9,11,14H2,1H3,(H,36,37,40)
InChIKeyHKEDZTHICPHAAR-UHFFFAOYSA-N
XLogP6.50
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.48
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-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-methoxy-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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 167582827) 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-methoxy-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-methoxy-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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide is COc1cc(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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is HKEDZTHICPHAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2F3N4O4S/c1-42-23-12-25(36-13-19(23)29(32,33)34)37-27(40)18-6-5-15(8-20(18)30)14-38-21(11-17-4-2-3-7-35-17)22(39)9-16-10-24(31)43-26(16)28(38)41/h2-8,10,12-13,21H,9,11,14H2,1H3,(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-methoxy-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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 649.48 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 167582827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).