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

C15H12ClNOS — CID 3055981

IUPACN-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)formamide
SMILESO=CNC1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C15H12ClNOS/c16-11-5-6-14-10(7-11)8-13(17-9-18)12-3-1-2-4-15(12)19-14/h1-7,9,13H,8H2,(H,17,18)
InChIKeyBGEISGVYMSGQEV-UHFFFAOYSA-N
MW289.79 g/mol
LogP3.83
Rot. Bonds2

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

N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)formamide (PubChem CID 3055981) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)formamide.

Molecular Properties

Compound NameN-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)formamide
PubChem CID3055981
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC NameN-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)formamide
SMILESO=CNC1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C15H12ClNOS/c16-11-5-6-14-10(7-11)8-13(17-9-18)12-3-1-2-4-15(12)19-14/h1-7,9,13H,8H2,(H,17,18)
InChIKeyBGEISGVYMSGQEV-UHFFFAOYSA-N
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Carbamic acid, (8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, ethyl ester
CID 3052648
Carbamic acid, (8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, 2-ethoxyethyl ester
CID 3052649
1-(3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 215028
Dibenzo(b,f)thiepin-10-amine, 10,11-dihydro-8-chloro-N-methyl-, hydrochloride
CID 50321
Urea, N-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-N'-(1,1-dimethylethyl)-
CID 3052650
Carbamic acid, (8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, octyl ester
CID 3052657
ethyl (2-chloro-9H-thioxanthen-9-yl)carbamate
CID 2921453
3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-amine
CID 50328
N-benzyl-2-(4-chlorophenyl)sulfanylacetamide
CID 879808
N~1~-(2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-1,2-ethanediamine
CID 3060382
1-(3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055979
8-Chloro-N-methyl-10,11-dihydrodibenzo[b,f]thiepin-10-amine--hydrogen chloride (1/1)
CID 138401489

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)formamide?
The IUPAC name of N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)formamide (CID 3055981) is N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)formamide.
What is the SMILES notation for N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)formamide?
The canonical SMILES for N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)formamide is O=CNC1Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)formamide?
The InChIKey is BGEISGVYMSGQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c16-11-5-6-14-10(7-11)8-13(17-9-18)12-3-1-2-4-15(12)19-14/h1-7,9,13H,8H2,(H,17,18).
What are the key properties of N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)formamide?
N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)formamide has a molecular weight of 289.79 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)formamide is sourced from PubChem (CID 3055981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).