[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

C23H23N3O4S2 — CID 33106267

IUPAC[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCc1cccc(NC(=O)NC(=O)COC(=O)c2c(-n3cccc3)sc3c2CCSC3)c1C
InChIInChI=1S/C23H23N3O4S2/c1-14-6-5-7-17(15(14)2)24-23(29)25-19(27)12-30-22(28)20-16-8-11-31-13-18(16)32-21(20)26-9-3-4-10-26/h3-7,9-10H,8,11-13H2,1-2H3,(H2,24,25,27,29)
InChIKeyVSLADBYWUOPQMO-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.45
Rot. Bonds5

About [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (PubChem CID 33106267) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.

Molecular Properties

Compound Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
PubChem CID33106267
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESCc1cccc(NC(=O)NC(=O)COC(=O)c2c(-n3cccc3)sc3c2CCSC3)c1C
InChIInChI=1S/C23H23N3O4S2/c1-14-6-5-7-17(15(14)2)24-23(29)25-19(27)12-30-22(28)20-16-8-11-31-13-18(16)32-21(20)26-9-3-4-10-26/h3-7,9-10H,8,11-13H2,1-2H3,(H2,24,25,27,29)
InChIKeyVSLADBYWUOPQMO-UHFFFAOYSA-N
XLogP4.45
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 27116121
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
CID 16576157
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40721484
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methoxybenzoate
CID 40762758
N-(2-acetylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 46671123
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 27213210
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477812
N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 112800404
N-[2-(methylamino)-2-oxoethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 32898598
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 9380501
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55999619
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 27213810

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (CID 33106267) is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.
What is the SMILES notation for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The canonical SMILES for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is Cc1cccc(NC(=O)NC(=O)COC(=O)c2c(-n3cccc3)sc3c2CCSC3)c1C.
What is the InChIKey of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The InChIKey is VSLADBYWUOPQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-14-6-5-7-17(15(14)2)24-23(29)25-19(27)12-30-22(28)20-16-8-11-31-13-18(16)32-21(20)26-9-3-4-10-26/h3-7,9-10H,8,11-13H2,1-2H3,(H2,24,25,27,29).
What are the key properties of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is sourced from PubChem (CID 33106267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).