1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea

C17H21N3O2S — CID 56781503

IUPAC1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
SMILESCC(NC(=O)NC1CCCCNC1=O)c1csc2ccccc12
InChIInChI=1S/C17H21N3O2S/c1-11(13-10-23-15-8-3-2-6-12(13)15)19-17(22)20-14-7-4-5-9-18-16(14)21/h2-3,6,8,10-11,14H,4-5,7,9H2,1H3,(H,18,21)(H2,19,20,22)
InChIKeyKFLKSODLOIPYME-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.93
Rot. Bonds3

About 1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea

1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea (PubChem CID 56781503) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
PubChem CID56781503
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
SMILESCC(NC(=O)NC1CCCCNC1=O)c1csc2ccccc12
InChIInChI=1S/C17H21N3O2S/c1-11(13-10-23-15-8-3-2-6-12(13)15)19-17(22)20-14-7-4-5-9-18-16(14)21/h2-3,6,8,10-11,14H,4-5,7,9H2,1H3,(H,18,21)(H2,19,20,22)
InChIKeyKFLKSODLOIPYME-UHFFFAOYSA-N
XLogP2.93
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
CID 71893352
1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 95572654
1-[1-(1-benzothiophen-3-yl)ethyl]-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 154834545
N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide
CID 139021172
1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94058453
1-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94030578
1-benzyl-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 47248762
1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 129398656
(2R)-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)propanamide
CID 97204222
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94058385
2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid
CID 6930768
3-(1-naphthalen-1-ylethylamino)piperidin-2-one
CID 62094476

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea?
The IUPAC name of 1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea (CID 56781503) is 1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea.
What is the SMILES notation for 1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea?
The canonical SMILES for 1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea is CC(NC(=O)NC1CCCCNC1=O)c1csc2ccccc12.
What is the InChIKey of 1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea?
The InChIKey is KFLKSODLOIPYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11(13-10-23-15-8-3-2-6-12(13)15)19-17(22)20-14-7-4-5-9-18-16(14)21/h2-3,6,8,10-11,14H,4-5,7,9H2,1H3,(H,18,21)(H2,19,20,22).
What are the key properties of 1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea?
1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea has a molecular weight of 331.44 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea is sourced from PubChem (CID 56781503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).