1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea

C16H15ClN2O3S2 — CID 2820694

IUPAC1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea
SMILESCS(=O)(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c2c1C=CCC2
InChIInChI=1S/C16H15ClN2O3S2/c1-24(21,22)15-13-5-3-2-4-12(13)14(23-15)19-16(20)18-11-8-6-10(17)7-9-11/h3,5-9H,2,4H2,1H3,(H2,18,19,20)
InChIKeyVHOSQVFMVZSMKA-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.41
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea

1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea (PubChem CID 2820694) has the molecular formula C16H15ClN2O3S2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea
PubChem CID2820694
Molecular FormulaC16H15ClN2O3S2
Molecular Weight382.89 g/mol
Exact Mass382.02
IUPAC Name1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea
SMILESCS(=O)(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c2c1C=CCC2
InChIInChI=1S/C16H15ClN2O3S2/c1-24(21,22)15-13-5-3-2-4-12(13)14(23-15)19-16(20)18-11-8-6-10(17)7-9-11/h3,5-9H,2,4H2,1H3,(H2,18,19,20)
InChIKeyVHOSQVFMVZSMKA-UHFFFAOYSA-N
XLogP4.41
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea (CID 2820694) is 1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea is CS(=O)(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c2c1C=CCC2.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea?
The InChIKey is VHOSQVFMVZSMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S2/c1-24(21,22)15-13-5-3-2-4-12(13)14(23-15)19-16(20)18-11-8-6-10(17)7-9-11/h3,5-9H,2,4H2,1H3,(H2,18,19,20).
What are the key properties of 1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea?
1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea has a molecular weight of 382.89 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3-methylsulfonyl-6,7-dihydro-2-benzothiophen-1-yl)urea is sourced from PubChem (CID 2820694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).