methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate

C22H21N3O4S2 — CID 55750450

IUPACmethyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)c1
InChIInChI=1S/C22H21N3O4S2/c1-29-18(26)12-23-20(27)14-5-4-6-15(11-14)24-21(28)19-16-7-10-30-13-17(16)31-22(19)25-8-2-3-9-25/h2-6,8-9,11H,7,10,12-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyMYNHCHVYJJQJFL-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.48
Rot. Bonds6

About methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate

methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate (PubChem CID 55750450) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate
PubChem CID55750450
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Namemethyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)c1
InChIInChI=1S/C22H21N3O4S2/c1-29-18(26)12-23-20(27)14-5-4-6-15(11-14)24-21(28)19-16-7-10-30-13-17(16)31-22(19)25-8-2-3-9-25/h2-6,8-9,11H,7,10,12-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyMYNHCHVYJJQJFL-UHFFFAOYSA-N
XLogP3.48
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate with MolForge

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Related Compounds

N-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 26720406
N-(4-carbamoylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 26721122
N-(2-acetylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 46671123
N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 112800404
N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26720387
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 27115896
methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate
CID 55750390
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 71889911
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882
methyl 2-[[3-[[1-(dimethylcarbamoyl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate
CID 55779526
methyl 2-[[4-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]benzoyl]amino]acetate
CID 37007748
methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate
CID 60513877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate (CID 55750450) is methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)c1.
What is the InChIKey of methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate?
The InChIKey is MYNHCHVYJJQJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-29-18(26)12-23-20(27)14-5-4-6-15(11-14)24-21(28)19-16-7-10-30-13-17(16)31-22(19)25-8-2-3-9-25/h2-6,8-9,11H,7,10,12-13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate?
methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate has a molecular weight of 455.56 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate is sourced from PubChem (CID 55750450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).