N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide

C23H24N4O2S — CID 78852434

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)NCCN2CCc3ccccc3C2)s1
InChIInChI=1S/C23H24N4O2S/c28-22(24-13-15-27-14-12-17-6-4-5-7-18(17)16-27)20-10-11-21(30-20)26-23(29)25-19-8-2-1-3-9-19/h1-11H,12-16H2,(H,24,28)(H2,25,26,29)
InChIKeyNVPCCJGQKBQBJF-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.18
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide (PubChem CID 78852434) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
PubChem CID78852434
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)NCCN2CCc3ccccc3C2)s1
InChIInChI=1S/C23H24N4O2S/c28-22(24-13-15-27-14-12-17-6-4-5-7-18(17)16-27)20-10-11-21(30-20)26-23(29)25-19-8-2-1-3-9-19/h1-11H,12-16H2,(H,24,28)(H2,25,26,29)
InChIKeyNVPCCJGQKBQBJF-UHFFFAOYSA-N
XLogP4.18
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78860343
N-(2-phenoxyethyl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78846484
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 86925821
5-(phenylcarbamoylamino)-N-[(1-phenylcyclopropyl)methyl]thiophene-2-carboxamide
CID 78849767
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78849662
N-(1-benzylpiperidin-4-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78850266
5-(cyclopropanecarbonylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]thiophene-2-carboxamide
CID 86938580
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 127300730
5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 78849648
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4,5-dimethylthiophene-2-carboxamide
CID 39617601

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide (CID 78852434) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide is O=C(Nc1ccccc1)Nc1ccc(C(=O)NCCN2CCc3ccccc3C2)s1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The InChIKey is NVPCCJGQKBQBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c28-22(24-13-15-27-14-12-17-6-4-5-7-18(17)16-27)20-10-11-21(30-20)26-23(29)25-19-8-2-1-3-9-19/h1-11H,12-16H2,(H,24,28)(H2,25,26,29).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide is sourced from PubChem (CID 78852434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).