2-chloro-4-[[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

C27H19ClF3N5O3S — CID 166043572

IUPAC2-chloro-4-[[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)c3sccc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C27H19ClF3N5O3S/c28-19-11-15(4-6-18(19)24(37)35-22-7-5-16(13-33-22)27(29,30)31)14-36-21(12-17-3-1-2-9-32-17)25(38)34-20-8-10-40-23(20)26(36)39/h1-11,13,21H,12,14H2,(H,34,38)(H,33,35,37)
InChIKeyLSSNUIHJXNQEOF-UHFFFAOYSA-N
MW586.00 g/mol
LogP5.67
Rot. Bonds6

About 2-chloro-4-[[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-[[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 166043572) has the molecular formula C27H19ClF3N5O3S and a molecular weight of 586.00 g/mol. Its IUPAC name is 2-chloro-4-[[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-[[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 CID166043572
Molecular FormulaC27H19ClF3N5O3S
Molecular Weight586.00 g/mol
Exact Mass585.08
IUPAC Name2-chloro-4-[[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)c3sccc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C27H19ClF3N5O3S/c28-19-11-15(4-6-18(19)24(37)35-22-7-5-16(13-33-22)27(29,30)31)14-36-21(12-17-3-1-2-9-32-17)25(38)34-20-8-10-40-23(20)26(36)39/h1-11,13,21H,12,14H2,(H,34,38)(H,33,35,37)
InChIKeyLSSNUIHJXNQEOF-UHFFFAOYSA-N
XLogP5.67
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.00
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[[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-[[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-[[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 166043572) is 2-chloro-4-[[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-[[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-[[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)c3sccc3NC(=O)C2Cc2ccccn2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[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 LSSNUIHJXNQEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N5O3S/c28-19-11-15(4-6-18(19)24(37)35-22-7-5-16(13-33-22)27(29,30)31)14-36-21(12-17-3-1-2-9-32-17)25(38)34-20-8-10-40-23(20)26(36)39/h1-11,13,21H,12,14H2,(H,34,38)(H,33,35,37).
What are the key properties of 2-chloro-4-[[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-[[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 586.00 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[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 166043572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).