cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid

C37H34N6O7S2 — CID 138593836

IUPACcyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC(=O)C1=C(C)NC(N)=C(C(=O)OCC2CC2)C1c1csc2c(C#N)cccc12.NC1=C(C(=O)O)C(c2csc3ccccc23)C(C(=O)O)=C(N)N1
InChIInChI=1S/C22H21N3O3S.C15H13N3O4S/c1-11-17(12(2)26)18(16-10-29-20-14(8-23)4-3-5-15(16)20)19(21(24)25-11)22(27)28-9-13-6-7-13;16-12-10(14(19)20)9(11(15(21)22)13(17)18-12)7-5-23-8-4-2-1-3-6(7)8/h3-5,10,13,18,25H,6-7,9,24H2,1-2H3;1-5,9,18H,16-17H2,(H,19,20)(H,21,22)
InChIKeyCUTHRSUBTRQPQT-UHFFFAOYSA-N
MW738.85 g/mol
LogP4.54
Rot. Bonds8

About cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid

cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 138593836) has the molecular formula C37H34N6O7S2 and a molecular weight of 738.85 g/mol. Its IUPAC name is cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Namecyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID138593836
Molecular FormulaC37H34N6O7S2
Molecular Weight738.85 g/mol
Exact Mass738.19
IUPAC Namecyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC(=O)C1=C(C)NC(N)=C(C(=O)OCC2CC2)C1c1csc2c(C#N)cccc12.NC1=C(C(=O)O)C(c2csc3ccccc23)C(C(=O)O)=C(N)N1
InChIInChI=1S/C22H21N3O3S.C15H13N3O4S/c1-11-17(12(2)26)18(16-10-29-20-14(8-23)4-3-5-15(16)20)19(21(24)25-11)22(27)28-9-13-6-7-13;16-12-10(14(19)20)9(11(15(21)22)13(17)18-12)7-5-23-8-4-2-1-3-6(7)8/h3-5,10,13,18,25H,6-7,9,24H2,1-2H3;1-5,9,18H,16-17H2,(H,19,20)(H,21,22)
InChIKeyCUTHRSUBTRQPQT-UHFFFAOYSA-N
XLogP4.54
TPSA243.88 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 54.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid with MolForge

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Related Compounds

bis(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 142577895
5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid
CID 151987135
5-O-cyclopropyl 3-O-(cyclopropylmethyl) 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 142577932
cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 142577907
3-O-[(2,2-difluorocyclopropyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 142577917
3-O-(2,2-dimethylpropyl) 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 142577958
5-O-methyl 3-O-propan-2-yl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154697835
3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 155094842
1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid
CID 155094832
2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid
CID 154697834
4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-2-formyl-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 175487438
pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 138593856

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 138593836) is cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid is CC(=O)C1=C(C)NC(N)=C(C(=O)OCC2CC2)C1c1csc2c(C#N)cccc12.NC1=C(C(=O)O)C(c2csc3ccccc23)C(C(=O)O)=C(N)N1.
What is the InChIKey of cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is CUTHRSUBTRQPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S.C15H13N3O4S/c1-11-17(12(2)26)18(16-10-29-20-14(8-23)4-3-5-15(16)20)19(21(24)25-11)22(27)28-9-13-6-7-13;16-12-10(14(19)20)9(11(15(21)22)13(17)18-12)7-5-23-8-4-2-1-3-6(7)8/h3-5,10,13,18,25H,6-7,9,24H2,1-2H3;1-5,9,18H,16-17H2,(H,19,20)(H,21,22).
What are the key properties of cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 738.85 g/mol, XLogP of 4.54, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 138593836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).