1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea

C22H25N3O2S — CID 135213824

IUPAC1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea
SMILESC[C@@H](Cc1cc2ccccc2s1)NC(=O)NCC1Cc2ccc(O)cc2CN1
InChIInChI=1S/C22H25N3O2S/c1-14(8-20-11-16-4-2-3-5-21(16)28-20)25-22(27)24-13-18-9-15-6-7-19(26)10-17(15)12-23-18/h2-7,10-11,14,18,23,26H,8-9,12-13H2,1H3,(H2,24,25,27)/t14-,18?/m0/s1
InChIKeyVDKKCKKYWWKCFJ-PIVQAISJSA-N
MW395.53 g/mol
LogP3.55
Rot. Bonds5

About 1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea

1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea (PubChem CID 135213824) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea
PubChem CID135213824
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea
SMILESC[C@@H](Cc1cc2ccccc2s1)NC(=O)NCC1Cc2ccc(O)cc2CN1
InChIInChI=1S/C22H25N3O2S/c1-14(8-20-11-16-4-2-3-5-21(16)28-20)25-22(27)24-13-18-9-15-6-7-19(26)10-17(15)12-23-18/h2-7,10-11,14,18,23,26H,8-9,12-13H2,1H3,(H2,24,25,27)/t14-,18?/m0/s1
InChIKeyVDKKCKKYWWKCFJ-PIVQAISJSA-N
XLogP3.55
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea?
The IUPAC name of 1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea (CID 135213824) is 1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea.
What is the SMILES notation for 1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea?
The canonical SMILES for 1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea is C[C@@H](Cc1cc2ccccc2s1)NC(=O)NCC1Cc2ccc(O)cc2CN1.
What is the InChIKey of 1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea?
The InChIKey is VDKKCKKYWWKCFJ-PIVQAISJSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-14(8-20-11-16-4-2-3-5-21(16)28-20)25-22(27)24-13-18-9-15-6-7-19(26)10-17(15)12-23-18/h2-7,10-11,14,18,23,26H,8-9,12-13H2,1H3,(H2,24,25,27)/t14-,18?/m0/s1.
What are the key properties of 1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea?
1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea has a molecular weight of 395.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea is sourced from PubChem (CID 135213824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).