1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea

C22H27N3O2S — CID 175356195

IUPAC1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)NCC(Cc2csc3ccccc23)N(C)C)c1
InChIInChI=1S/C22H27N3O2S/c1-25(2)18(12-17-15-28-21-10-5-4-9-20(17)21)14-24-22(26)23-13-16-7-6-8-19(11-16)27-3/h4-11,15,18H,12-14H2,1-3H3,(H2,23,24,26)
InChIKeyAGCYZJCOEPVWIX-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.88
Rot. Bonds8

About 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea

1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 175356195) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID175356195
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)NCC(Cc2csc3ccccc23)N(C)C)c1
InChIInChI=1S/C22H27N3O2S/c1-25(2)18(12-17-15-28-21-10-5-4-9-20(17)21)14-24-22(26)23-13-16-7-6-8-19(11-16)27-3/h4-11,15,18H,12-14H2,1-3H3,(H2,23,24,26)
InChIKeyAGCYZJCOEPVWIX-UHFFFAOYSA-N
XLogP3.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 175355629
1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-(2-thiophen-2-ylethyl)urea
CID 175349535
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 49467029
2-(1-benzothiophen-3-yl)-1-(3-methoxyphenyl)ethanone
CID 63739162
1-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 38157251
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 52581023
N-[(3-methoxyphenyl)methyl]-N'-(2-methylpropyl)oxamide
CID 44902382
1-(2-fluoroethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 59778690
1-(2-aminoethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 117235446
N-[(3-methoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 2086540
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 51291088
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(3-hydroxyphenyl)methyl]urea
CID 175751387

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea (CID 175356195) is 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)NCC(Cc2csc3ccccc23)N(C)C)c1.
What is the InChIKey of 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is AGCYZJCOEPVWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-25(2)18(12-17-15-28-21-10-5-4-9-20(17)21)14-24-22(26)23-13-16-7-6-8-19(11-16)27-3/h4-11,15,18H,12-14H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea?
1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 397.54 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzothiophen-3-yl)-2-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 175356195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).