1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C23H27N3OS — CID 112834711

IUPAC1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCCc1csc2ccccc12)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C23H27N3OS/c27-23(24-12-11-20-17-28-22-10-4-3-9-21(20)22)25-15-18-7-1-2-8-19(18)16-26-13-5-6-14-26/h1-4,7-10,17H,5-6,11-16H2,(H2,24,25,27)
InChIKeyCRSAYCCWBBVNBE-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.54
Rot. Bonds7

About 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 112834711) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID112834711
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCCc1csc2ccccc12)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C23H27N3OS/c27-23(24-12-11-20-17-28-22-10-4-3-9-21(20)22)25-15-18-7-1-2-8-19(18)16-26-13-5-6-14-26/h1-4,7-10,17H,5-6,11-16H2,(H2,24,25,27)
InChIKeyCRSAYCCWBBVNBE-UHFFFAOYSA-N
XLogP4.54
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea
CID 112837876
N-[2-(1-benzothiophen-3-yl)ethyl]cyclohexanecarboxamide
CID 87005605
N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 112838091
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 87007320
1-amino-N-[2-(1-benzothiophen-3-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119296493
1-[2-(2-fluorophenyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 36873779
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86967080
1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 86999613
N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide
CID 112836999
2-phenylsulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143003
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 112834711) is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is O=C(NCCc1csc2ccccc12)NCc1ccccc1CN1CCCC1.
What is the InChIKey of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is CRSAYCCWBBVNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c27-23(24-12-11-20-17-28-22-10-4-3-9-21(20)22)25-15-18-7-1-2-8-19(18)16-26-13-5-6-14-26/h1-4,7-10,17H,5-6,11-16H2,(H2,24,25,27).
What are the key properties of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 393.56 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 112834711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).