propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H31NO3S — CID 5140367

IUPACpropyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCCCC(=O)Nc1sc2c(c1C(=O)OCCC)CCC(C)C2
InChIInChI=1S/C20H31NO3S/c1-4-6-7-8-9-17(22)21-19-18(20(23)24-12-5-2)15-11-10-14(3)13-16(15)25-19/h14H,4-13H2,1-3H3,(H,21,22)
InChIKeyZESNBMVRLSWIDL-UHFFFAOYSA-N
MW365.54 g/mol
LogP5.35
Rot. Bonds9

About propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5140367) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5140367
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Namepropyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCCCC(=O)Nc1sc2c(c1C(=O)OCCC)CCC(C)C2
InChIInChI=1S/C20H31NO3S/c1-4-6-7-8-9-17(22)21-19-18(20(23)24-12-5-2)15-11-10-14(3)13-16(15)25-19/h14H,4-13H2,1-3H3,(H,21,22)
InChIKeyZESNBMVRLSWIDL-UHFFFAOYSA-N
XLogP5.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-(dodecanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4653509
2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4279643
6-methyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4646355
propyl (6R)-2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2259472
propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3368502
propyl 2-(heptanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3608973
propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2171770
2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
CID 17378848
propyl 2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3397079
propyl 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3416916
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001

Frequently Asked Questions

What is the IUPAC name of propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5140367) is propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCCCC(=O)Nc1sc2c(c1C(=O)OCCC)CCC(C)C2.
What is the InChIKey of propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZESNBMVRLSWIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-4-6-7-8-9-17(22)21-19-18(20(23)24-12-5-2)15-11-10-14(3)13-16(15)25-19/h14H,4-13H2,1-3H3,(H,21,22).
What are the key properties of propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 365.54 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5140367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).