methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate

C20H16N2O3S2 — CID 7343965

IUPACmethyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate
SMILESCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@H]2c1sc2ccccc2c1C
InChIInChI=1S/C20H16N2O3S2/c1-9-11-6-4-5-7-13(11)27-17(9)15-12(8-21)19(22)25-16-14(20(23)24-3)10(2)26-18(15)16/h4-7,15H,22H2,1-3H3/t15-/m1/s1
InChIKeyWRRVKQJEAXTONL-OAHLLOKOSA-N
MW396.49 g/mol
LogP4.58
Rot. Bonds2

About methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate

methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate (PubChem CID 7343965) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate
PubChem CID7343965
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Namemethyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate
SMILESCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@H]2c1sc2ccccc2c1C
InChIInChI=1S/C20H16N2O3S2/c1-9-11-6-4-5-7-13(11)27-17(9)15-12(8-21)19(22)25-16-14(20(23)24-3)10(2)26-18(15)16/h4-7,15H,22H2,1-3H3/t15-/m1/s1
InChIKeyWRRVKQJEAXTONL-OAHLLOKOSA-N
XLogP4.58
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_D(5)', 'substructure': 'N/A'}

Analyze methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
CID 4908149
methyl 5-amino-6-cyano-7-(2,3-dichlorophenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
CID 4920300
methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
CID 7596270
(4S)-2-amino-4-(2,3-dimethoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348099
(4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 876921
2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 3153376
(4R)-2-amino-6-methyl-4-(2-methyl-1-benzothiophen-3-yl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 7347521
2-amino-6-methyl-4-(2-methyl-1-benzothiophen-3-yl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 5301845
2-amino-4-(2-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4920915
(4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348106
(4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 95401683
methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate
CID 5211564

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate?
The IUPAC name of methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate (CID 7343965) is methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate?
The canonical SMILES for methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate is COC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@H]2c1sc2ccccc2c1C.
What is the InChIKey of methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate?
The InChIKey is WRRVKQJEAXTONL-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-9-11-6-4-5-7-13(11)27-17(9)15-12(8-21)19(22)25-16-14(20(23)24-3)10(2)26-18(15)16/h4-7,15H,22H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate?
methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 7343965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).