2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide

C33H28N4O2S — CID 10578460

IUPAC2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCN(Cc3cccnc3)c3sccc32)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C33H28N4O2S/c38-31(29-12-5-4-11-28(29)25-9-2-1-3-10-25)35-27-15-13-26(14-16-27)32(39)37-20-7-19-36(33-30(37)17-21-40-33)23-24-8-6-18-34-22-24/h1-6,8-18,21-22H,7,19-20,23H2,(H,35,38)
InChIKeyZEHNRQNEVWJTIS-UHFFFAOYSA-N
MW544.68 g/mol
LogP7.12
Rot. Bonds6

About 2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide

2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide (PubChem CID 10578460) has the molecular formula C33H28N4O2S and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide
PubChem CID10578460
Molecular FormulaC33H28N4O2S
Molecular Weight544.68 g/mol
Exact Mass544.19
IUPAC Name2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCN(Cc3cccnc3)c3sccc32)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C33H28N4O2S/c38-31(29-12-5-4-11-28(29)25-9-2-1-3-10-25)35-27-15-13-26(14-16-27)32(39)37-20-7-19-36(33-30(37)17-21-40-33)23-24-8-6-18-34-22-24/h1-6,8-18,21-22H,7,19-20,23H2,(H,35,38)
InChIKeyZEHNRQNEVWJTIS-UHFFFAOYSA-N
XLogP7.12
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide?
The IUPAC name of 2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide (CID 10578460) is 2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide.
What is the SMILES notation for 2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide?
The canonical SMILES for 2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide is O=C(Nc1ccc(C(=O)N2CCCN(Cc3cccnc3)c3sccc32)cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide?
The InChIKey is ZEHNRQNEVWJTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O2S/c38-31(29-12-5-4-11-28(29)25-9-2-1-3-10-25)35-27-15-13-26(14-16-27)32(39)37-20-7-19-36(33-30(37)17-21-40-33)23-24-8-6-18-34-22-24/h1-6,8-18,21-22H,7,19-20,23H2,(H,35,38).
What are the key properties of 2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide?
2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide has a molecular weight of 544.68 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide is sourced from PubChem (CID 10578460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).