2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H25N5O2S — CID 108800692

IUPAC2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(C)nc(NCCCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1
InChIInChI=1S/C19H25N5O2S/c1-11-10-12(2)23-19(22-11)21-9-5-8-15(25)24-18-16(17(20)26)13-6-3-4-7-14(13)27-18/h10H,3-9H2,1-2H3,(H2,20,26)(H,24,25)(H,21,22,23)
InChIKeyZKIHZNCCRHHVLU-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.96
Rot. Bonds7

About 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 108800692) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID108800692
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(C)nc(NCCCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1
InChIInChI=1S/C19H25N5O2S/c1-11-10-12(2)23-19(22-11)21-9-5-8-15(25)24-18-16(17(20)26)13-6-3-4-7-14(13)27-18/h10H,3-9H2,1-2H3,(H2,20,26)(H,24,25)(H,21,22,23)
InChIKeyZKIHZNCCRHHVLU-UHFFFAOYSA-N
XLogP2.96
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3568140
5-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 3629797
2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 41086460
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582905
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41273391
2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7748216
methyl 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833318
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582909
2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19206257

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 108800692) is 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(C)nc(NCCCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1.
What is the InChIKey of 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZKIHZNCCRHHVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-11-10-12(2)23-19(22-11)21-9-5-8-15(25)24-18-16(17(20)26)13-6-3-4-7-14(13)27-18/h10H,3-9H2,1-2H3,(H2,20,26)(H,24,25)(H,21,22,23).
What are the key properties of 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 108800692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).