N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C36H29N3O3S — CID 5278303

IUPACN-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESO=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2
InChIInChI=1S/C36H29N3O3S/c40-34(29-11-5-4-10-28(29)23-8-2-1-3-9-23)37-26-16-14-24(15-17-26)36(42)39-21-20-25-22-32(35(41)38-27-18-19-27)43-33(25)30-12-6-7-13-31(30)39/h1-17,22,27H,18-21H2,(H,37,40)(H,38,41)
InChIKeyLNZINXTYRHOGTA-UHFFFAOYSA-N
MW583.71 g/mol
LogP7.43
Rot. Bonds6

About N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 5278303) has the molecular formula C36H29N3O3S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID5278303
Molecular FormulaC36H29N3O3S
Molecular Weight583.71 g/mol
Exact Mass583.19
IUPAC NameN-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESO=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2
InChIInChI=1S/C36H29N3O3S/c40-34(29-11-5-4-10-28(29)23-8-2-1-3-9-23)37-26-16-14-24(15-17-26)36(42)39-21-20-25-22-32(35(41)38-27-18-19-27)43-33(25)30-12-6-7-13-31(30)39/h1-17,22,27H,18-21H2,(H,37,40)(H,38,41)
InChIKeyLNZINXTYRHOGTA-UHFFFAOYSA-N
XLogP7.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 5278303) is N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2.
What is the InChIKey of N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is LNZINXTYRHOGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O3S/c40-34(29-11-5-4-10-28(29)23-8-2-1-3-9-23)37-26-16-14-24(15-17-26)36(42)39-21-20-25-22-32(35(41)38-27-18-19-27)43-33(25)30-12-6-7-13-31(30)39/h1-17,22,27H,18-21H2,(H,37,40)(H,38,41).
What are the key properties of N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 583.71 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 5278303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).