1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea

C22H28N4O3S — CID 86882100

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea
SMILESO=C(NCC(=O)N1CCc2ccccc2C1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C22H28N4O3S/c27-21(26-8-7-17-4-1-2-5-18(17)16-26)15-24-22(28)23-14-19(20-6-3-13-30-20)25-9-11-29-12-10-25/h1-6,13,19H,7-12,14-16H2,(H2,23,24,28)
InChIKeySIETXIPIFQMMAG-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.01
Rot. Bonds6

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea (PubChem CID 86882100) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea
PubChem CID86882100
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea
SMILESO=C(NCC(=O)N1CCc2ccccc2C1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C22H28N4O3S/c27-21(26-8-7-17-4-1-2-5-18(17)16-26)15-24-22(28)23-14-19(20-6-3-13-30-20)25-9-11-29-12-10-25/h1-6,13,19H,7-12,14-16H2,(H2,23,24,28)
InChIKeySIETXIPIFQMMAG-UHFFFAOYSA-N
XLogP2.01
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012511
1-amino-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)cyclopropane-1-carboxamide
CID 65464082
N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]pyrrolidine-1-carboxamide
CID 94494130
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-phenylurea
CID 7525915
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283560
1-(furan-3-ylmethyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea
CID 51083511
N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]morpholine-4-carboxamide
CID 93159855
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283471
N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide
CID 7713761
(1R)-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 39982815
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzamide
CID 7526057
1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea
CID 7525919

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea (CID 86882100) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea is O=C(NCC(=O)N1CCc2ccccc2C1)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea?
The InChIKey is SIETXIPIFQMMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c27-21(26-8-7-17-4-1-2-5-18(17)16-26)15-24-22(28)23-14-19(20-6-3-13-30-20)25-9-11-29-12-10-25/h1-6,13,19H,7-12,14-16H2,(H2,23,24,28).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea has a molecular weight of 428.56 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 86882100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).