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

C27H22ClN5O4S — CID 164916592

IUPAC2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccnc(NC(=O)c2ccc(CN3C(=O)c4sccc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C27H22ClN5O4S/c1-37-18-7-10-30-23(14-18)32-25(34)19-6-5-16(12-20(19)28)15-33-22(13-17-4-2-3-9-29-17)26(35)31-21-8-11-38-24(21)27(33)36/h2-12,14,22H,13,15H2,1H3,(H,31,35)(H,30,32,34)/t22-/m1/s1
InChIKeyYEAAWFZSMFEJLW-JOCHJYFZSA-N
MW548.02 g/mol
LogP4.66
Rot. Bonds7

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

2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide (PubChem CID 164916592) has the molecular formula C27H22ClN5O4S and a molecular weight of 548.02 g/mol. Its IUPAC name is 2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
PubChem CID164916592
Molecular FormulaC27H22ClN5O4S
Molecular Weight548.02 g/mol
Exact Mass547.11
IUPAC Name2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccnc(NC(=O)c2ccc(CN3C(=O)c4sccc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C27H22ClN5O4S/c1-37-18-7-10-30-23(14-18)32-25(34)19-6-5-16(12-20(19)28)15-33-22(13-17-4-2-3-9-29-17)26(35)31-21-8-11-38-24(21)27(33)36/h2-12,14,22H,13,15H2,1H3,(H,31,35)(H,30,32,34)/t22-/m1/s1
InChIKeyYEAAWFZSMFEJLW-JOCHJYFZSA-N
XLogP4.66
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.02
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide?
The IUPAC name of 2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide (CID 164916592) is 2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide.
What is the SMILES notation for 2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide?
The canonical SMILES for 2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide is COc1ccnc(NC(=O)c2ccc(CN3C(=O)c4sccc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)c1.
What is the InChIKey of 2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide?
The InChIKey is YEAAWFZSMFEJLW-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H22ClN5O4S/c1-37-18-7-10-30-23(14-18)32-25(34)19-6-5-16(12-20(19)28)15-33-22(13-17-4-2-3-9-29-17)26(35)31-21-8-11-38-24(21)27(33)36/h2-12,14,22H,13,15H2,1H3,(H,31,35)(H,30,32,34)/t22-/m1/s1.
What are the key properties of 2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide?
2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide has a molecular weight of 548.02 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 164916592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).