3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine

C24H29NOS — CID 168943623

IUPAC3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
SMILESCCC(CC)N1CCc2sc3cc(OCc4ccccc4)ccc3c2CC1
InChIInChI=1S/C24H29NOS/c1-3-19(4-2)25-14-12-22-21-11-10-20(16-24(21)27-23(22)13-15-25)26-17-18-8-6-5-7-9-18/h5-11,16,19H,3-4,12-15,17H2,1-2H3
InChIKeyPRKSRQWSIGMXIO-UHFFFAOYSA-N
MW379.57 g/mol
LogP6.07
Rot. Bonds6

About 3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine

3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine (PubChem CID 168943623) has the molecular formula C24H29NOS and a molecular weight of 379.57 g/mol. Its IUPAC name is 3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine.

Molecular Properties

Compound Name3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
PubChem CID168943623
Molecular FormulaC24H29NOS
Molecular Weight379.57 g/mol
Exact Mass379.20
IUPAC Name3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
SMILESCCC(CC)N1CCc2sc3cc(OCc4ccccc4)ccc3c2CC1
InChIInChI=1S/C24H29NOS/c1-3-19(4-2)25-14-12-22-21-11-10-20(16-24(21)27-23(22)13-15-25)26-17-18-8-6-5-7-9-18/h5-11,16,19H,3-4,12-15,17H2,1-2H3
InChIKeyPRKSRQWSIGMXIO-UHFFFAOYSA-N
XLogP6.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.57
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine with MolForge

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Related Compounds

3-bromo-6-phenylmethoxy-1-benzothiophen-2-ol
CID 21186569
4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one
CID 76901669
2-methoxy-6-phenylmethoxy-1-benzothiophene
CID 174512240
1-[1-(4-phenylmethoxyphenyl)ethyl]piperidin-4-one
CID 167714155
2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)acetic acid
CID 154196491
2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 89461519
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one
CID 76900737
(4-phenylmethoxyphenyl) hypobromite
CID 151898979
1-[(1S)-1-(4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171281105
3-(2-methyl-4-phenylmethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 83937117
1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one
CID 90208398

Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The IUPAC name of 3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine (CID 168943623) is 3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine.
What is the SMILES notation for 3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The canonical SMILES for 3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine is CCC(CC)N1CCc2sc3cc(OCc4ccccc4)ccc3c2CC1.
What is the InChIKey of 3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The InChIKey is PRKSRQWSIGMXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NOS/c1-3-19(4-2)25-14-12-22-21-11-10-20(16-24(21)27-23(22)13-15-25)26-17-18-8-6-5-7-9-18/h5-11,16,19H,3-4,12-15,17H2,1-2H3.
What are the key properties of 3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine has a molecular weight of 379.57 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-8-phenylmethoxy-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine is sourced from PubChem (CID 168943623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).