N-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide

C28H25ClN4O3S — CID 66869281

IUPACN-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)-c1ccc(NC(=O)CCNc3ccccn3)cc1OCC2)c1ccccc1Cl
InChIInChI=1S/C28H25ClN4O3S/c1-33(22-7-3-2-6-21(22)29)28(35)24-16-18-12-15-36-23-17-19(9-10-20(23)27(18)37-24)32-26(34)11-14-31-25-8-4-5-13-30-25/h2-10,13,16-17H,11-12,14-15H2,1H3,(H,30,31)(H,32,34)
InChIKeyNNGWNKFBSBSUNA-UHFFFAOYSA-N
MW533.05 g/mol
LogP6.12
Rot. Bonds7

About N-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide

N-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (PubChem CID 66869281) has the molecular formula C28H25ClN4O3S and a molecular weight of 533.05 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
PubChem CID66869281
Molecular FormulaC28H25ClN4O3S
Molecular Weight533.05 g/mol
Exact Mass532.13
IUPAC NameN-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)-c1ccc(NC(=O)CCNc3ccccn3)cc1OCC2)c1ccccc1Cl
InChIInChI=1S/C28H25ClN4O3S/c1-33(22-7-3-2-6-21(22)29)28(35)24-16-18-12-15-36-23-17-19(9-10-20(23)27(18)37-24)32-26(34)11-14-31-25-8-4-5-13-30-25/h2-10,13,16-17H,11-12,14-15H2,1H3,(H,30,31)(H,32,34)
InChIKeyNNGWNKFBSBSUNA-UHFFFAOYSA-N
XLogP6.12
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (CID 66869281) is N-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is CN(C(=O)c1cc2c(s1)-c1ccc(NC(=O)CCNc3ccccn3)cc1OCC2)c1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The InChIKey is NNGWNKFBSBSUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3S/c1-33(22-7-3-2-6-21(22)29)28(35)24-16-18-12-15-36-23-17-19(9-10-20(23)27(18)37-24)32-26(34)11-14-31-25-8-4-5-13-30-25/h2-10,13,16-17H,11-12,14-15H2,1H3,(H,30,31)(H,32,34).
What are the key properties of N-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
N-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide has a molecular weight of 533.05 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N-methyl-8-[3-(pyridin-2-ylamino)propanoylamino]-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is sourced from PubChem (CID 66869281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).