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

C15H12ClNOS — CID 818034

IUPACN-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide
SMILESO=CN[C@H]1Cc2cc(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)/t13-/m0/s1
InChIKeyBGEISGVYMSGQEV-ZDUSSCGKSA-N
MW289.79 g/mol
LogP3.83
Rot. Bonds2

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

N-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide (PubChem CID 818034) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is N-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide.

Molecular Properties

Compound NameN-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide
PubChem CID818034
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC NameN-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide
SMILESO=CN[C@H]1Cc2cc(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)/t13-/m0/s1
InChIKeyBGEISGVYMSGQEV-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide?
The IUPAC name of N-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide (CID 818034) is N-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide.
What is the SMILES notation for N-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide?
The canonical SMILES for N-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide is O=CN[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of N-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide?
The InChIKey is BGEISGVYMSGQEV-ZDUSSCGKSA-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)/t13-/m0/s1.
What are the key properties of N-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide?
N-[(6S)-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-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide is sourced from PubChem (CID 818034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).