3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid

C15H11ClO2S — CID 12957333

IUPAC3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C15H11ClO2S/c16-10-5-6-13-9(7-10)8-12(15(17)18)11-3-1-2-4-14(11)19-13/h1-7,12H,8H2,(H,17,18)
InChIKeyIIIVMQCHIVUAKO-UHFFFAOYSA-N
MW290.77 g/mol
LogP4.22
Rot. Bonds1

About 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid

3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid (PubChem CID 12957333) has the molecular formula C15H11ClO2S and a molecular weight of 290.77 g/mol. Its IUPAC name is 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
PubChem CID12957333
Molecular FormulaC15H11ClO2S
Molecular Weight290.77 g/mol
Exact Mass290.02
IUPAC Name3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C15H11ClO2S/c16-10-5-6-13-9(7-10)8-12(15(17)18)11-3-1-2-4-14(11)19-13/h1-7,12H,8H2,(H,17,18)
InChIKeyIIIVMQCHIVUAKO-UHFFFAOYSA-N
XLogP4.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol
CID 14361272
3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 24837567
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
CID 9499645
(Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine
CID 20840805
2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate
CID 6947775
4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine
CID 14772338
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055979
(6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 826443
(6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine
CID 826341
3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol
CID 14772340
1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 70294185

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid?
The IUPAC name of 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid (CID 12957333) is 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid.
What is the SMILES notation for 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid?
The canonical SMILES for 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid is O=C(O)C1Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid?
The InChIKey is IIIVMQCHIVUAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO2S/c16-10-5-6-13-9(7-10)8-12(15(17)18)11-3-1-2-4-14(11)19-13/h1-7,12H,8H2,(H,17,18).
What are the key properties of 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid?
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid has a molecular weight of 290.77 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid is sourced from PubChem (CID 12957333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).