1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate

C36H35BrN2O8S2 — CID 162020961

IUPAC1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
SMILESCNc1cc2oc(=O)c(C(=O)OC)cc2s1.COC(=O)c1cc2sc(N(C)Cc3ccc(C)cc3)cc2oc1=O.Cc1ccc(CBr)cc1
InChIInChI=1S/C18H17NO4S.C10H9NO4S.C8H9Br/c1-11-4-6-12(7-5-11)10-19(2)16-9-14-15(24-16)8-13(17(20)22-3)18(21)23-14;1-11-8-4-6-7(16-8)3-5(9(12)14-2)10(13)15-6;1-7-2-4-8(6-9)5-3-7/h4-9H,10H2,1-3H3;3-4,11H,1-2H3;2-5H,6H2,1H3
InChIKeyYUSWEDSQVBUMAG-UHFFFAOYSA-N
MW767.72 g/mol
LogP8.16
Rot. Bonds7

About 1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate

1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate (PubChem CID 162020961) has the molecular formula C36H35BrN2O8S2 and a molecular weight of 767.72 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate.

Molecular Properties

Compound Name1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
PubChem CID162020961
Molecular FormulaC36H35BrN2O8S2
Molecular Weight767.72 g/mol
Exact Mass766.10
IUPAC Name1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
SMILESCNc1cc2oc(=O)c(C(=O)OC)cc2s1.COC(=O)c1cc2sc(N(C)Cc3ccc(C)cc3)cc2oc1=O.Cc1ccc(CBr)cc1
InChIInChI=1S/C18H17NO4S.C10H9NO4S.C8H9Br/c1-11-4-6-12(7-5-11)10-19(2)16-9-14-15(24-16)8-13(17(20)22-3)18(21)23-14;1-11-8-4-6-7(16-8)3-5(9(12)14-2)10(13)15-6;1-7-2-4-8(6-9)5-3-7/h4-9H,10H2,1-3H3;3-4,11H,1-2H3;2-5H,6H2,1H3
InChIKeyYUSWEDSQVBUMAG-UHFFFAOYSA-N
XLogP8.16
TPSA128.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.72
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate with MolForge

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Related Compounds

2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 158903943
methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139550013
methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 160720781
methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 164521210
methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139550010
methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139550435
2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139537256
CID 167566587
CID 167566587
methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 164521212
2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one
CID 167535637
methyl 2-[(3-methoxybenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139537345
methyl 2-[methyl(oxane-4-carbonyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate;2-[methyl(oxane-4-carbonyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 158504765

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The IUPAC name of 1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate (CID 162020961) is 1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate.
What is the SMILES notation for 1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The canonical SMILES for 1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate is CNc1cc2oc(=O)c(C(=O)OC)cc2s1.COC(=O)c1cc2sc(N(C)Cc3ccc(C)cc3)cc2oc1=O.Cc1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The InChIKey is YUSWEDSQVBUMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S.C10H9NO4S.C8H9Br/c1-11-4-6-12(7-5-11)10-19(2)16-9-14-15(24-16)8-13(17(20)22-3)18(21)23-14;1-11-8-4-6-7(16-8)3-5(9(12)14-2)10(13)15-6;1-7-2-4-8(6-9)5-3-7/h4-9H,10H2,1-3H3;3-4,11H,1-2H3;2-5H,6H2,1H3.
What are the key properties of 1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate has a molecular weight of 767.72 g/mol, XLogP of 8.16, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate is sourced from PubChem (CID 162020961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).