1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea

C20H25N3O2S — CID 135214142

IUPAC1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea
SMILESC=CCN(C[C@@H]1Cc2ccc(O)cc2CN1)C(=O)NCCc1ccsc1
InChIInChI=1S/C20H25N3O2S/c1-2-8-23(20(25)21-7-5-15-6-9-26-14-15)13-18-10-16-3-4-19(24)11-17(16)12-22-18/h2-4,6,9,11,14,18,22,24H,1,5,7-8,10,12-13H2,(H,21,25)/t18-/m0/s1
InChIKeyKBIVUEWYNBDNHW-SFHVURJKSA-N
MW371.51 g/mol
LogP2.91
Rot. Bonds7

About 1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea

1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea (PubChem CID 135214142) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea.

Molecular Properties

Compound Name1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea
PubChem CID135214142
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea
SMILESC=CCN(C[C@@H]1Cc2ccc(O)cc2CN1)C(=O)NCCc1ccsc1
InChIInChI=1S/C20H25N3O2S/c1-2-8-23(20(25)21-7-5-15-6-9-26-14-15)13-18-10-16-3-4-19(24)11-17(16)12-22-18/h2-4,6,9,11,14,18,22,24H,1,5,7-8,10,12-13H2,(H,21,25)/t18-/m0/s1
InChIKeyKBIVUEWYNBDNHW-SFHVURJKSA-N
XLogP2.91
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)-3-(2-thiophen-3-ylethyl)urea
CID 135213976
2-hydroxy-N-(2-thiophen-3-ylethyl)cyclopentane-1-carboxamide
CID 110015235
2-[methyl(2-thiophen-3-ylethylcarbamoyl)amino]acetic acid
CID 61475397
1-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)urea;N-methylmethanamine
CID 145230148
(2S)-N-(2-thiophen-3-ylethyl)pyrrolidine-2-carboxamide
CID 61474678
(3R)-N-(2-thiophen-3-ylethyl)piperidine-3-carboxamide
CID 81140487
5-oxo-N-(2-thiophen-3-ylethyl)piperazine-2-carboxamide
CID 107436034
2,6-dihydroxy-N-(2-thiophen-3-ylethyl)benzamide
CID 103890273
1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea
CID 47248756
(2S)-1-(2-thiophen-3-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 54954110
4-methyl-N-(2-thiophen-3-ylethyl)piperidine-4-carboxamide
CID 63122358
2,2,2-trifluoro-N-(2-thiophen-3-ylethyl)acetamide
CID 62726521

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea?
The IUPAC name of 1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea (CID 135214142) is 1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea.
What is the SMILES notation for 1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea?
The canonical SMILES for 1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea is C=CCN(C[C@@H]1Cc2ccc(O)cc2CN1)C(=O)NCCc1ccsc1.
What is the InChIKey of 1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea?
The InChIKey is KBIVUEWYNBDNHW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-2-8-23(20(25)21-7-5-15-6-9-26-14-15)13-18-10-16-3-4-19(24)11-17(16)12-22-18/h2-4,6,9,11,14,18,22,24H,1,5,7-8,10,12-13H2,(H,21,25)/t18-/m0/s1.
What are the key properties of 1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea?
1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea has a molecular weight of 371.51 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-1-prop-2-enyl-3-(2-thiophen-3-ylethyl)urea is sourced from PubChem (CID 135214142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).