1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea

C17H22N2O2S — CID 94120382

IUPAC1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESC[C@H](NC(=O)N(C)Cc1csc2ccccc12)[C@@H]1CCCO1
InChIInChI=1S/C17H22N2O2S/c1-12(15-7-5-9-21-15)18-17(20)19(2)10-13-11-22-16-8-4-3-6-14(13)16/h3-4,6,8,11-12,15H,5,7,9-10H2,1-2H3,(H,18,20)/t12-,15-/m0/s1
InChIKeyXIRMQQDNZPPQPG-WFASDCNBSA-N
MW318.44 g/mol
LogP3.61
Rot. Bonds4

About 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea

1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea (PubChem CID 94120382) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
PubChem CID94120382
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESC[C@H](NC(=O)N(C)Cc1csc2ccccc12)[C@@H]1CCCO1
InChIInChI=1S/C17H22N2O2S/c1-12(15-7-5-9-21-15)18-17(20)19(2)10-13-11-22-16-8-4-3-6-14(13)16/h3-4,6,8,11-12,15H,5,7,9-10H2,1-2H3,(H,18,20)/t12-,15-/m0/s1
InChIKeyXIRMQQDNZPPQPG-WFASDCNBSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]-1-methyl-3-[1-(oxolan-2-yl)ethyl]urea
CID 134006670
1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea
CID 95643433
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 94021442
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 94021444
1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112827429
4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025091
1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94120505
3-chloro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 2970842
N-[2-(1-benzothiophen-3-yl)-1-(oxolan-2-yl)ethyl]propan-1-amine
CID 65328369
3-chloro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-benzothiophene-2-carboxamide
CID 1246039
3-chloro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-1-benzothiophene-2-carboxamide
CID 1246036

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea (CID 94120382) is 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea is C[C@H](NC(=O)N(C)Cc1csc2ccccc12)[C@@H]1CCCO1.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The InChIKey is XIRMQQDNZPPQPG-WFASDCNBSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-12(15-7-5-9-21-15)18-17(20)19(2)10-13-11-22-16-8-4-3-6-14(13)16/h3-4,6,8,11-12,15H,5,7,9-10H2,1-2H3,(H,18,20)/t12-,15-/m0/s1.
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea has a molecular weight of 318.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea is sourced from PubChem (CID 94120382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).