2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C15H23N3O2S — CID 69452121

IUPAC2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)CCNC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C15H23N3O2S/c1-9(2)7-8-17-15(20)18-14-12(13(16)19)10-5-3-4-6-11(10)21-14/h9H,3-8H2,1-2H3,(H2,16,19)(H2,17,18,20)
InChIKeyUNLUXAUXCFVYPT-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.89
Rot. Bonds5

About 2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 69452121) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID69452121
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)CCNC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C15H23N3O2S/c1-9(2)7-8-17-15(20)18-14-12(13(16)19)10-5-3-4-6-11(10)21-14/h9H,3-8H2,1-2H3,(H2,16,19)(H2,17,18,20)
InChIKeyUNLUXAUXCFVYPT-UHFFFAOYSA-N
XLogP2.89
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
[2-(3-methylbutylamino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514177
methyl N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamate
CID 2932152
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41362422
2-(2-benzylsulfanylethylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 138706255
methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]-4-methylsulfanylbutanoate
CID 69448068
ethyl 2-(2-chloroethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23259556
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-(cyclohexylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4684992
2-[(2-bromo-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 43470534
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 69452121) is 2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)CCNC(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UNLUXAUXCFVYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-9(2)7-8-17-15(20)18-14-12(13(16)19)10-5-3-4-6-11(10)21-14/h9H,3-8H2,1-2H3,(H2,16,19)(H2,17,18,20).
What are the key properties of 2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 309.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 69452121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).