methyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C16H22N2O3S — CID 4083996

IUPACmethyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCCN(CCC)C1Sc2ccc(C(=O)OC)cc2NC1=O
InChIInChI=1S/C16H22N2O3S/c1-4-8-18(9-5-2)15-14(19)17-12-10-11(16(20)21-3)6-7-13(12)22-15/h6-7,10,15H,4-5,8-9H2,1-3H3,(H,17,19)
InChIKeyCPAXLRWITRPWPS-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.97
Rot. Bonds6

About methyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate

methyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 4083996) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID4083996
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Namemethyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCCN(CCC)C1Sc2ccc(C(=O)OC)cc2NC1=O
InChIInChI=1S/C16H22N2O3S/c1-4-8-18(9-5-2)15-14(19)17-12-10-11(16(20)21-3)6-7-13(12)22-15/h6-7,10,15H,4-5,8-9H2,1-3H3,(H,17,19)
InChIKeyCPAXLRWITRPWPS-UHFFFAOYSA-N
XLogP2.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 4083996) is methyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate is CCCN(CCC)C1Sc2ccc(C(=O)OC)cc2NC1=O.
What is the InChIKey of methyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is CPAXLRWITRPWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-4-8-18(9-5-2)15-14(19)17-12-10-11(16(20)21-3)6-7-13(12)22-15/h6-7,10,15H,4-5,8-9H2,1-3H3,(H,17,19).
What are the key properties of methyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
methyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dipropylamino)-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 4083996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).