1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea

C21H17ClN2OS — CID 3052651

IUPAC1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H17ClN2OS/c22-15-10-11-20-17(13-15)18(12-14-6-4-5-9-19(14)26-20)24-21(25)23-16-7-2-1-3-8-16/h1-11,13,18H,12H2,(H2,23,24,25)
InChIKeyWDVUPRYDUIROSV-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.91
Rot. Bonds2

About 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea (PubChem CID 3052651) has the molecular formula C21H17ClN2OS and a molecular weight of 380.90 g/mol. Its IUPAC name is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea
PubChem CID3052651
Molecular FormulaC21H17ClN2OS
Molecular Weight380.90 g/mol
Exact Mass380.08
IUPAC Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H17ClN2OS/c22-15-10-11-20-17(13-15)18(12-14-6-4-5-9-19(14)26-20)24-21(25)23-16-7-2-1-3-8-16/h1-11,13,18H,12H2,(H2,23,24,25)
InChIKeyWDVUPRYDUIROSV-UHFFFAOYSA-N
XLogP5.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea?
The IUPAC name of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea (CID 3052651) is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea.
What is the SMILES notation for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea?
The canonical SMILES for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea is O=C(Nc1ccccc1)NC1Cc2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea?
The InChIKey is WDVUPRYDUIROSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2OS/c22-15-10-11-20-17(13-15)18(12-14-6-4-5-9-19(14)26-20)24-21(25)23-16-7-2-1-3-8-16/h1-11,13,18H,12H2,(H2,23,24,25).
What are the key properties of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea?
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea has a molecular weight of 380.90 g/mol, XLogP of 5.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-phenylurea is sourced from PubChem (CID 3052651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).