propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate

C26H30N4O6S3 — CID 4578142

IUPACpropan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)CCSCCC(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)c1C#N
InChIInChI=1S/C26H30N4O6S3/c1-13(2)35-25(33)21-15(5)17(11-27)23(38-21)29-19(31)7-9-37-10-8-20(32)30-24-18(12-28)16(6)22(39-24)26(34)36-14(3)4/h13-14H,7-10H2,1-6H3,(H,29,31)(H,30,32)
InChIKeyVXUVPKHOUZBRNG-UHFFFAOYSA-N
MW590.75 g/mol
LogP5.39
Rot. Bonds12

About propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate

propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate (PubChem CID 4578142) has the molecular formula C26H30N4O6S3 and a molecular weight of 590.75 g/mol. Its IUPAC name is propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate
PubChem CID4578142
Molecular FormulaC26H30N4O6S3
Molecular Weight590.75 g/mol
Exact Mass590.13
IUPAC Namepropan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)CCSCCC(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)c1C#N
InChIInChI=1S/C26H30N4O6S3/c1-13(2)35-25(33)21-15(5)17(11-27)23(38-21)29-19(31)7-9-37-10-8-20(32)30-24-18(12-28)16(6)22(39-24)26(34)36-14(3)4/h13-14H,7-10H2,1-6H3,(H,29,31)(H,30,32)
InChIKeyVXUVPKHOUZBRNG-UHFFFAOYSA-N
XLogP5.39
TPSA158.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate
CID 4205797
propan-2-yl 4-cyano-3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2-carboxylate
CID 3624123
propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate
CID 4220873
methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate
CID 3554452
methyl 4-cyano-3-methyl-5-(nonanoylamino)thiophene-2-carboxylate
CID 4586360
propan-2-yl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 4285364
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate
CID 1221546
propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate
CID 5053236
N,N'-bis[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]butanediamide
CID 4609681
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate (CID 4578142) is propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate is Cc1c(C(=O)OC(C)C)sc(NC(=O)CCSCCC(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)c1C#N.
What is the InChIKey of propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate?
The InChIKey is VXUVPKHOUZBRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6S3/c1-13(2)35-25(33)21-15(5)17(11-27)23(38-21)29-19(31)7-9-37-10-8-20(32)30-24-18(12-28)16(6)22(39-24)26(34)36-14(3)4/h13-14H,7-10H2,1-6H3,(H,29,31)(H,30,32).
What are the key properties of propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate?
propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate has a molecular weight of 590.75 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4578142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).