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

C31H32N2O12S2 — CID 158504765

IUPACmethyl 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
SMILESCN(C(=O)C1CCOCC1)c1cc2oc(=O)c(C(=O)O)cc2s1.COC(=O)c1cc2sc(N(C)C(=O)C3CCOCC3)cc2oc1=O
InChIInChI=1S/C16H17NO6S.C15H15NO6S/c1-17(14(18)9-3-5-22-6-4-9)13-8-11-12(24-13)7-10(15(19)21-2)16(20)23-11;1-16(13(17)8-2-4-21-5-3-8)12-7-10-11(23-12)6-9(14(18)19)15(20)22-10/h7-9H,3-6H2,1-2H3;6-8H,2-5H2,1H3,(H,18,19)
InChIKeyHKIJEDOAWPPNET-UHFFFAOYSA-N
MW688.73 g/mol
LogP3.97
Rot. Bonds6

About 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

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 (PubChem CID 158504765) has the molecular formula C31H32N2O12S2 and a molecular weight of 688.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID158504765
Molecular FormulaC31H32N2O12S2
Molecular Weight688.73 g/mol
Exact Mass688.14
IUPAC Namemethyl 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
SMILESCN(C(=O)C1CCOCC1)c1cc2oc(=O)c(C(=O)O)cc2s1.COC(=O)c1cc2sc(N(C)C(=O)C3CCOCC3)cc2oc1=O
InChIInChI=1S/C16H17NO6S.C15H15NO6S/c1-17(14(18)9-3-5-22-6-4-9)13-8-11-12(24-13)7-10(15(19)21-2)16(20)23-11;1-16(13(17)8-2-4-21-5-3-8)12-7-10-11(23-12)6-9(14(18)19)15(20)22-10/h7-9H,3-6H2,1-2H3;6-8H,2-5H2,1H3,(H,18,19)
InChIKeyHKIJEDOAWPPNET-UHFFFAOYSA-N
XLogP3.97
TPSA183.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.73
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 164521212
methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 160720781
2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139550037
methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 164521210
methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139550435
2-[(4-fluoro-3-methoxybenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139537216
CID 167566587
CID 167566587
methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139550013
2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 158903943
2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139550313
2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139537256
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)C1CCOCC1)c1cc2oc(=O)c(C(=O)O)cc2s1.COC(=O)c1cc2sc(N(C)C(=O)C3CCOCC3)cc2oc1=O.
What is the InChIKey of 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?
The InChIKey is HKIJEDOAWPPNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S.C15H15NO6S/c1-17(14(18)9-3-5-22-6-4-9)13-8-11-12(24-13)7-10(15(19)21-2)16(20)23-11;1-16(13(17)8-2-4-21-5-3-8)12-7-10-11(23-12)6-9(14(18)19)15(20)22-10/h7-9H,3-6H2,1-2H3;6-8H,2-5H2,1H3,(H,18,19).
What are the key properties of 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?
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 has a molecular weight of 688.73 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158504765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).