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

C27H20ClF2N5O4S — CID 166043602

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

2-chloro-N-[4-(difluoromethoxy)-2-pyridinyl]-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide (PubChem CID 166043602) has the molecular formula C27H20ClF2N5O4S and a molecular weight of 584.00 g/mol. Its IUPAC name is 2-chloro-N-[4-(difluoromethoxy)-2-pyridinyl]-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-(difluoromethoxy)-2-pyridinyl]-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide
• PubChem CID: 166043602
• Molecular Formula: C27H20ClF2N5O4S
• Molecular Weight: 584.00 g/mol
• Exact Mass: 583.09
• IUPAC Name: 2-chloro-N-[4-(difluoromethoxy)-2-pyridinyl]-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide
• SMILES: O=C(Nc1cc(OC(F)F)ccn1)c1ccc(CN2C(=O)c3sccc3NC(=O)C2Cc2ccccn2)cc1Cl
• InChI: InChI=1S/C27H20ClF2N5O4S/c28-19-11-15(4-5-18(19)24(36)34-22-13-17(6-9-32-22)39-27(29)30)14-35-21(12-16-3-1-2-8-31-16)25(37)33-20-7-10-40-23(20)26(35)38/h1-11,13,21,27H,12,14H2,(H,33,37)(H,32,34,36)
• InChIKey: ZCRYWKXWWYZANI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.00
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(difluoromethoxy)-2-pyridinyl]-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide?

The IUPAC name of 2-chloro-N-[4-(difluoromethoxy)-2-pyridinyl]-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide (CID 166043602) is 2-chloro-N-[4-(difluoromethoxy)-2-pyridinyl]-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide.

What is the SMILES notation for 2-chloro-N-[4-(difluoromethoxy)-2-pyridinyl]-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide?

The canonical SMILES for 2-chloro-N-[4-(difluoromethoxy)-2-pyridinyl]-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide is O=C(Nc1cc(OC(F)F)ccn1)c1ccc(CN2C(=O)c3sccc3NC(=O)C2Cc2ccccn2)cc1Cl.

What is the InChIKey of 2-chloro-N-[4-(difluoromethoxy)-2-pyridinyl]-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide?

The InChIKey is ZCRYWKXWWYZANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2N5O4S/c28-19-11-15(4-5-18(19)24(36)34-22-13-17(6-9-32-22)39-27(29)30)14-35-21(12-16-3-1-2-8-31-16)25(37)33-20-7-10-40-23(20)26(35)38/h1-11,13,21,27H,12,14H2,(H,33,37)(H,32,34,36).

What are the key properties of 2-chloro-N-[4-(difluoromethoxy)-2-pyridinyl]-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide?

2-chloro-N-[4-(difluoromethoxy)-2-pyridinyl]-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide has a molecular weight of 584.00 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-(difluoromethoxy)-2-pyridinyl]-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide is sourced from PubChem (CID 166043602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).