2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide

C11H16N2O2S — CID 67806812

IUPAC2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide
SMILESCC(C)N1Cc2ccncc2CCS1(=O)=O
InChIInChI=1S/C11H16N2O2S/c1-9(2)13-8-11-3-5-12-7-10(11)4-6-16(13,14)15/h3,5,7,9H,4,6,8H2,1-2H3
InChIKeyPXQWKFWFAUICCN-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.18
Rot. Bonds1

About 2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide

2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide (PubChem CID 67806812) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide.

Molecular Properties

Compound Name2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide
PubChem CID67806812
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide
SMILESCC(C)N1Cc2ccncc2CCS1(=O)=O
InChIInChI=1S/C11H16N2O2S/c1-9(2)13-8-11-3-5-12-7-10(11)4-6-16(13,14)15/h3,5,7,9H,4,6,8H2,1-2H3
InChIKeyPXQWKFWFAUICCN-UHFFFAOYSA-N
XLogP1.18
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide?
The IUPAC name of 2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide (CID 67806812) is 2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide.
What is the SMILES notation for 2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide?
The canonical SMILES for 2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide is CC(C)N1Cc2ccncc2CCS1(=O)=O.
What is the InChIKey of 2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide?
The InChIKey is PXQWKFWFAUICCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-9(2)13-8-11-3-5-12-7-10(11)4-6-16(13,14)15/h3,5,7,9H,4,6,8H2,1-2H3.
What are the key properties of 2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide?
2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide has a molecular weight of 240.33 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4,5-dihydro-1H-pyrido[4,3-d]thiazepine 3,3-dioxide is sourced from PubChem (CID 67806812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).