2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

C27H18Cl2F3N5O3S — CID 166043565

IUPAC2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3sc(Cl)cc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C27H18Cl2F3N5O3S/c28-18-9-14(4-6-17(18)24(38)36-22-7-5-15(12-34-22)27(30,31)32)13-37-20(10-16-3-1-2-8-33-16)25(39)35-19-11-21(29)41-23(19)26(37)40/h1-9,11-12,20H,10,13H2,(H,35,39)(H,34,36,38)
InChIKeyPRMCRHUMQUWKCO-UHFFFAOYSA-N
MW620.44 g/mol
LogP6.32
Rot. Bonds6

About 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 166043565) has the molecular formula C27H18Cl2F3N5O3S and a molecular weight of 620.44 g/mol. Its IUPAC name is 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID166043565
Molecular FormulaC27H18Cl2F3N5O3S
Molecular Weight620.44 g/mol
Exact Mass619.05
IUPAC Name2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3sc(Cl)cc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C27H18Cl2F3N5O3S/c28-18-9-14(4-6-17(18)24(38)36-22-7-5-15(12-34-22)27(30,31)32)13-37-20(10-16-3-1-2-8-33-16)25(39)35-19-11-21(29)41-23(19)26(37)40/h1-9,11-12,20H,10,13H2,(H,35,39)(H,34,36,38)
InChIKeyPRMCRHUMQUWKCO-UHFFFAOYSA-N
XLogP6.32
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.44
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 166043565) is 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3sc(Cl)cc3NC(=O)C2Cc2ccccn2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is PRMCRHUMQUWKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2F3N5O3S/c28-18-9-14(4-6-17(18)24(38)36-22-7-5-15(12-34-22)27(30,31)32)13-37-20(10-16-3-1-2-8-33-16)25(39)35-19-11-21(29)41-23(19)26(37)40/h1-9,11-12,20H,10,13H2,(H,35,39)(H,34,36,38).
What are the key properties of 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 620.44 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[7-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 166043565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).