4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

C14H12ClNOS2 — CID 1488897

IUPAC4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2ccsc2SCCN1Cc1cccc(Cl)c1
InChIInChI=1S/C14H12ClNOS2/c15-11-3-1-2-10(8-11)9-16-5-7-19-14-12(13(16)17)4-6-18-14/h1-4,6,8H,5,7,9H2
InChIKeyXKCYXDSQAKMTPX-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.15
Rot. Bonds2

About 4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (PubChem CID 1488897) has the molecular formula C14H12ClNOS2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
PubChem CID1488897
Molecular FormulaC14H12ClNOS2
Molecular Weight309.84 g/mol
Exact Mass309.00
IUPAC Name4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2ccsc2SCCN1Cc1cccc(Cl)c1
InChIInChI=1S/C14H12ClNOS2/c15-11-3-1-2-10(8-11)9-16-5-7-19-14-12(13(16)17)4-6-18-14/h1-4,6,8H,5,7,9H2
InChIKeyXKCYXDSQAKMTPX-UHFFFAOYSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]thiophene-2-carboxamide
CID 2805179
4-benzoyl-3,4-dihydrothieno[3,2-f][1,4]thiazepin-5(2H)-one
CID 1479777
4-(2-chloro-6-fluorobenzyl)-3,4-dihydrothieno[3,2-f][1,4]thiazepin-5(2H)-one
CID 1488892
N-[(2-chlorophenyl)methyl]-3-methylthiophene-2-carboxamide
CID 2481080
3-chloro-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 4035024
N-(4-chlorobenzyl)-3-methylthiophene-2-carboxamide
CID 1225261
N-[2-(3-chlorophenyl)ethyl]thiophene-2-carboxamide
CID 844899
4-(4-chlorobenzyl)-3,4-dihydrothieno[3,2-f][1,4]thiazepin-5(2H)-one
CID 1487595
4-benzyl-3,4-dihydrothieno[3,2-f][1,4]thiazepin-5(2H)-one
CID 1487598
4-(2,4-dichlorobenzyl)-3,4-dihydrothieno[3,2-f][1,4]thiazepin-5(2H)-one
CID 1487599
4-(4-methylbenzyl)-3,4-dihydrothieno[3,2-f][1,4]thiazepin-5(2H)-one
CID 1487600
4-(2-chlorobenzyl)-3,4-dihydrothieno[3,2-f][1,4]thiazepin-5(2H)-one
CID 1488891

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (CID 1488897) is 4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is O=C1c2ccsc2SCCN1Cc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The InChIKey is XKCYXDSQAKMTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS2/c15-11-3-1-2-10(8-11)9-16-5-7-19-14-12(13(16)17)4-6-18-14/h1-4,6,8H,5,7,9H2.
What are the key properties of 4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one has a molecular weight of 309.84 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is sourced from PubChem (CID 1488897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).