1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea

C20H27ClN2O3S — CID 155511962

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea
SMILESCOc1cc(OC)c(NC(=O)NCCC2=CSC3CC(C)CCC23)cc1Cl
InChIInChI=1S/C20H27ClN2O3S/c1-12-4-5-14-13(11-27-19(14)8-12)6-7-22-20(24)23-16-9-15(21)17(25-2)10-18(16)26-3/h9-12,14,19H,4-8H2,1-3H3,(H2,22,23,24)
InChIKeyPRIPWHITKPWISS-UHFFFAOYSA-N
MW410.97 g/mol
LogP5.30
Rot. Bonds6

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea

1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea (PubChem CID 155511962) has the molecular formula C20H27ClN2O3S and a molecular weight of 410.97 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea
PubChem CID155511962
Molecular FormulaC20H27ClN2O3S
Molecular Weight410.97 g/mol
Exact Mass410.14
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea
SMILESCOc1cc(OC)c(NC(=O)NCCC2=CSC3CC(C)CCC23)cc1Cl
InChIInChI=1S/C20H27ClN2O3S/c1-12-4-5-14-13(11-27-19(14)8-12)6-7-22-20(24)23-16-9-15(21)17(25-2)10-18(16)26-3/h9-12,14,19H,4-8H2,1-3H3,(H2,22,23,24)
InChIKeyPRIPWHITKPWISS-UHFFFAOYSA-N
XLogP5.30
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.97
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea (CID 155511962) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea is COc1cc(OC)c(NC(=O)NCCC2=CSC3CC(C)CCC23)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea?
The InChIKey is PRIPWHITKPWISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3S/c1-12-4-5-14-13(11-27-19(14)8-12)6-7-22-20(24)23-16-9-15(21)17(25-2)10-18(16)26-3/h9-12,14,19H,4-8H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea?
1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea has a molecular weight of 410.97 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(6-methyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)ethyl]urea is sourced from PubChem (CID 155511962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).