2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide

C25H28N6O3S — CID 30871040

IUPAC2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
SMILESCCCCn1c(N)c(N(CC(=O)Nc2sc3c(c2C#N)CCC3)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H28N6O3S/c1-2-3-12-31-22(27)21(23(33)29-25(31)34)30(14-16-8-5-4-6-9-16)15-20(32)28-24-18(13-26)17-10-7-11-19(17)35-24/h4-6,8-9H,2-3,7,10-12,14-15,27H2,1H3,(H,28,32)(H,29,33,34)
InChIKeyXGHZFFSFIUDJHO-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.99
Rot. Bonds9

About 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide (PubChem CID 30871040) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
PubChem CID30871040
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
SMILESCCCCn1c(N)c(N(CC(=O)Nc2sc3c(c2C#N)CCC3)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H28N6O3S/c1-2-3-12-31-22(27)21(23(33)29-25(31)34)30(14-16-8-5-4-6-9-16)15-20(32)28-24-18(13-26)17-10-7-11-19(17)35-24/h4-6,8-9H,2-3,7,10-12,14-15,27H2,1H3,(H,28,32)(H,29,33,34)
InChIKeyXGHZFFSFIUDJHO-UHFFFAOYSA-N
XLogP2.99
TPSA137.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide 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

2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55474465
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide
CID 43061837
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 30871126
6-amino-5-[benzyl-[(2-methylphenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 34653306
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 8025615
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea
CID 9093761
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione
CID 30871068
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[ethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8718270
2-[benzyl(methyl)amino]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 8901434

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
The IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide (CID 30871040) is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide.
What is the SMILES notation for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
The canonical SMILES for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide is CCCCn1c(N)c(N(CC(=O)Nc2sc3c(c2C#N)CCC3)Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
The InChIKey is XGHZFFSFIUDJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-2-3-12-31-22(27)21(23(33)29-25(31)34)30(14-16-8-5-4-6-9-16)15-20(32)28-24-18(13-26)17-10-7-11-19(17)35-24/h4-6,8-9H,2-3,7,10-12,14-15,27H2,1H3,(H,28,32)(H,29,33,34).
What are the key properties of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide has a molecular weight of 492.61 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide is sourced from PubChem (CID 30871040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).