N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide

C26H24N4O5S — CID 1139085

IUPACN'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide
SMILESCOc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCC(=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C26H24N4O5S/c1-34-21-15-20(30-26(33)23-6-4-12-36-23)22(35-2)14-19(21)29-25(32)10-9-24(31)28-17-7-8-18-16(13-17)5-3-11-27-18/h3-8,11-15H,9-10H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyFZVXWAHFKBVEJA-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.92
Rot. Bonds9

About N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide

N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide (PubChem CID 1139085) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide.

Molecular Properties

Compound NameN'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide
PubChem CID1139085
Molecular FormulaC26H24N4O5S
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC NameN'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide
SMILESCOc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCC(=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C26H24N4O5S/c1-34-21-15-20(30-26(33)23-6-4-12-36-23)22(35-2)14-19(21)29-25(32)10-9-24(31)28-17-7-8-18-16(13-17)5-3-11-27-18/h3-8,11-15H,9-10H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyFZVXWAHFKBVEJA-UHFFFAOYSA-N
XLogP4.92
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide?
The IUPAC name of N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide (CID 1139085) is N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide.
What is the SMILES notation for N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide?
The canonical SMILES for N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide is COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCC(=O)Nc1ccc2ncccc2c1.
What is the InChIKey of N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide?
The InChIKey is FZVXWAHFKBVEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-34-21-15-20(30-26(33)23-6-4-12-36-23)22(35-2)14-19(21)29-25(32)10-9-24(31)28-17-7-8-18-16(13-17)5-3-11-27-18/h3-8,11-15H,9-10H2,1-2H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide?
N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide has a molecular weight of 504.57 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-6-ylbutanediamide is sourced from PubChem (CID 1139085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).