8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C14H14ClNO2S — CID 102765132

IUPAC8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCc1cc(-c2cc3c(cc2N)OCCCO3)sc1Cl
InChIInChI=1S/C14H14ClNO2S/c1-8-5-13(19-14(8)15)9-6-11-12(7-10(9)16)18-4-2-3-17-11/h5-7H,2-4,16H2,1H3
InChIKeyYWYDNVPNLDABGL-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.12
Rot. Bonds1

About 8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 102765132) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound Name8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID102765132
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCc1cc(-c2cc3c(cc2N)OCCCO3)sc1Cl
InChIInChI=1S/C14H14ClNO2S/c1-8-5-13(19-14(8)15)9-6-11-12(7-10(9)16)18-4-2-3-17-11/h5-7H,2-4,16H2,1H3
InChIKeyYWYDNVPNLDABGL-UHFFFAOYSA-N
XLogP4.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of 8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 102765132) is 8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for 8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for 8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is Cc1cc(-c2cc3c(cc2N)OCCCO3)sc1Cl.
What is the InChIKey of 8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is YWYDNVPNLDABGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-8-5-13(19-14(8)15)9-6-11-12(7-10(9)16)18-4-2-3-17-11/h5-7H,2-4,16H2,1H3.
What are the key properties of 8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 295.79 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-4-methylthiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 102765132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).