2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H30N6O4S — CID 55474465

IUPAC2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCn1c(N)c(N(CC)CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=O)[nH]c1=O
InChIInChI=1S/C21H30N6O4S/c1-3-5-10-27-17(22)16(19(30)25-21(27)31)26(4-2)11-14(28)24-20-15(18(23)29)12-8-6-7-9-13(12)32-20/h3-11,22H2,1-2H3,(H2,23,29)(H,24,28)(H,25,30,31)
InChIKeyNKIRZCGKWGTOIX-UHFFFAOYSA-N
MW462.58 g/mol
LogP1.42
Rot. Bonds9

About 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 55474465) has the molecular formula C21H30N6O4S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID55474465
Molecular FormulaC21H30N6O4S
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCn1c(N)c(N(CC)CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=O)[nH]c1=O
InChIInChI=1S/C21H30N6O4S/c1-3-5-10-27-17(22)16(19(30)25-21(27)31)26(4-2)11-14(28)24-20-15(18(23)29)12-8-6-7-9-13(12)32-20/h3-11,22H2,1-2H3,(H2,23,29)(H,24,28)(H,25,30,31)
InChIKeyNKIRZCGKWGTOIX-UHFFFAOYSA-N
XLogP1.42
TPSA156.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

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
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 29467605
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-cyclohexylacetamide
CID 18136948
2-[[2-[butyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 31477908
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3568140
2-[[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 9433139
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-cyclopentylpyrazol-3-yl)acetamide
CID 55499124
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 112807489
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24595595
2-[[2-[butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28865757
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 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) is 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCCn1c(N)c(N(CC)CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NKIRZCGKWGTOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4S/c1-3-5-10-27-17(22)16(19(30)25-21(27)31)26(4-2)11-14(28)24-20-15(18(23)29)12-8-6-7-9-13(12)32-20/h3-11,22H2,1-2H3,(H2,23,29)(H,24,28)(H,25,30,31).
What are the key properties of 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 1.42, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 55474465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).