2-chloro-4-[[7-cyclopropyl-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

C30H26ClN5O4S — CID 166043548

IUPAC2-chloro-4-[[7-cyclopropyl-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)c4sc(C5CC5)cc4NC(=O)C3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C30H26ClN5O4S/c1-40-20-9-11-33-26(14-20)35-28(37)21-8-5-17(12-22(21)31)16-36-24(13-19-4-2-3-10-32-19)29(38)34-23-15-25(18-6-7-18)41-27(23)30(36)39/h2-5,8-12,14-15,18,24H,6-7,13,16H2,1H3,(H,34,38)(H,33,35,37)
InChIKeyVSIFAKFAEYVYEU-UHFFFAOYSA-N
MW588.09 g/mol
LogP5.54
Rot. Bonds8

About 2-chloro-4-[[7-cyclopropyl-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-[[7-cyclopropyl-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 166043548) has the molecular formula C30H26ClN5O4S and a molecular weight of 588.09 g/mol. Its IUPAC name is 2-chloro-4-[[7-cyclopropyl-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-[[7-cyclopropyl-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 CID166043548
Molecular FormulaC30H26ClN5O4S
Molecular Weight588.09 g/mol
Exact Mass587.14
IUPAC Name2-chloro-4-[[7-cyclopropyl-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)c4sc(C5CC5)cc4NC(=O)C3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C30H26ClN5O4S/c1-40-20-9-11-33-26(14-20)35-28(37)21-8-5-17(12-22(21)31)16-36-24(13-19-4-2-3-10-32-19)29(38)34-23-15-25(18-6-7-18)41-27(23)30(36)39/h2-5,8-12,14-15,18,24H,6-7,13,16H2,1H3,(H,34,38)(H,33,35,37)
InChIKeyVSIFAKFAEYVYEU-UHFFFAOYSA-N
XLogP5.54
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.09
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-chloro-4-[[7-cyclopropyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[7-cyclopropyl-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-[[7-cyclopropyl-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 166043548) is 2-chloro-4-[[7-cyclopropyl-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-[[7-cyclopropyl-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-[[7-cyclopropyl-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)c4sc(C5CC5)cc4NC(=O)C3Cc3ccccn3)cc2Cl)c1.
What is the InChIKey of 2-chloro-4-[[7-cyclopropyl-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 VSIFAKFAEYVYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O4S/c1-40-20-9-11-33-26(14-20)35-28(37)21-8-5-17(12-22(21)31)16-36-24(13-19-4-2-3-10-32-19)29(38)34-23-15-25(18-6-7-18)41-27(23)30(36)39/h2-5,8-12,14-15,18,24H,6-7,13,16H2,1H3,(H,34,38)(H,33,35,37).
What are the key properties of 2-chloro-4-[[7-cyclopropyl-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-[[7-cyclopropyl-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 588.09 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[7-cyclopropyl-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 166043548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).