methyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide

C21H18BrN3O4S2 — CID 17382258

IUPACmethyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide
SMILESBr.COC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccccc3)=CC(=O)N2C1c1cccs1
InChIInChI=1S/C21H17N3O4S2.BrH/c1-12-17(20(27)28-2)18(14-9-6-10-29-14)24-16(25)11-15(30-21(24)22-12)19(26)23-13-7-4-3-5-8-13;/h3-11,18H,1-2H3,(H,23,26);1H
InChIKeyOXRIXVRESKYFQS-UHFFFAOYSA-N
MW520.43 g/mol
LogP4.28
Rot. Bonds4

About methyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide

methyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide (PubChem CID 17382258) has the molecular formula C21H18BrN3O4S2 and a molecular weight of 520.43 g/mol. Its IUPAC name is methyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide.

Molecular Properties

Compound Namemethyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide
PubChem CID17382258
Molecular FormulaC21H18BrN3O4S2
Molecular Weight520.43 g/mol
Exact Mass518.99
IUPAC Namemethyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide
SMILESBr.COC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccccc3)=CC(=O)N2C1c1cccs1
InChIInChI=1S/C21H17N3O4S2.BrH/c1-12-17(20(27)28-2)18(14-9-6-10-29-14)24-16(25)11-15(30-21(24)22-12)19(26)23-13-7-4-3-5-8-13;/h3-11,18H,1-2H3,(H,23,26);1H
InChIKeyOXRIXVRESKYFQS-UHFFFAOYSA-N
XLogP4.28
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide?
The IUPAC name of methyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide (CID 17382258) is methyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide.
What is the SMILES notation for methyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide?
The canonical SMILES for methyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide is Br.COC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccccc3)=CC(=O)N2C1c1cccs1.
What is the InChIKey of methyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide?
The InChIKey is OXRIXVRESKYFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2.BrH/c1-12-17(20(27)28-2)18(14-9-6-10-29-14)24-16(25)11-15(30-21(24)22-12)19(26)23-13-7-4-3-5-8-13;/h3-11,18H,1-2H3,(H,23,26);1H.
What are the key properties of methyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide?
methyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide has a molecular weight of 520.43 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-4-oxo-2-(phenylcarbamoyl)-6-thiophen-2-yl-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;hydrobromide is sourced from PubChem (CID 17382258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).