1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea

C20H15ClN2OS — CID 2811659

IUPAC1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea
SMILESO=C(NCc1csc2ccc(Cl)cc12)Nc1cccc2ccccc12
InChIInChI=1S/C20H15ClN2OS/c21-15-8-9-19-17(10-15)14(12-25-19)11-22-20(24)23-18-7-3-5-13-4-1-2-6-16(13)18/h1-10,12H,11H2,(H2,22,23,24)
InChIKeyGUFQXVIXJIRBTP-UHFFFAOYSA-N
MW366.87 g/mol
LogP6.03
Rot. Bonds3

About 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea

1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea (PubChem CID 2811659) has the molecular formula C20H15ClN2OS and a molecular weight of 366.87 g/mol. Its IUPAC name is 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea
PubChem CID2811659
Molecular FormulaC20H15ClN2OS
Molecular Weight366.87 g/mol
Exact Mass366.06
IUPAC Name1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea
SMILESO=C(NCc1csc2ccc(Cl)cc12)Nc1cccc2ccccc12
InChIInChI=1S/C20H15ClN2OS/c21-15-8-9-19-17(10-15)14(12-25-19)11-22-20(24)23-18-7-3-5-13-4-1-2-6-16(13)18/h1-10,12H,11H2,(H2,22,23,24)
InChIKeyGUFQXVIXJIRBTP-UHFFFAOYSA-N
XLogP6.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.87
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea (CID 2811659) is 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea is O=C(NCc1csc2ccc(Cl)cc12)Nc1cccc2ccccc12.
What is the InChIKey of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea?
The InChIKey is GUFQXVIXJIRBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2OS/c21-15-8-9-19-17(10-15)14(12-25-19)11-22-20(24)23-18-7-3-5-13-4-1-2-6-16(13)18/h1-10,12H,11H2,(H2,22,23,24).
What are the key properties of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea?
1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea has a molecular weight of 366.87 g/mol, XLogP of 6.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 2811659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).