5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C34H36N4O2S — CID 167569236

IUPAC5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CC1)c1c(CC(=O)C2CC2)sc2c1CC(n1ccnc1N(Cc1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C34H36N4O2S/c39-29(25-13-14-25)20-31-32(33(40)36-21-23-11-12-23)28-19-27(15-16-30(28)41-31)37-18-17-35-34(37)38(26-9-5-2-6-10-26)22-24-7-3-1-4-8-24/h1-10,17-18,23,25,27H,11-16,19-22H2,(H,36,40)
InChIKeyFRKOPXAKLSUEML-UHFFFAOYSA-N
MW564.76 g/mol
LogP6.67
Rot. Bonds11

About 5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167569236) has the molecular formula C34H36N4O2S and a molecular weight of 564.76 g/mol. Its IUPAC name is 5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID167569236
Molecular FormulaC34H36N4O2S
Molecular Weight564.76 g/mol
Exact Mass564.26
IUPAC Name5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CC1)c1c(CC(=O)C2CC2)sc2c1CC(n1ccnc1N(Cc1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C34H36N4O2S/c39-29(25-13-14-25)20-31-32(33(40)36-21-23-11-12-23)28-19-27(15-16-30(28)41-31)37-18-17-35-34(37)38(26-9-5-2-6-10-26)22-24-7-3-1-4-8-24/h1-10,17-18,23,25,27H,11-16,19-22H2,(H,36,40)
InChIKeyFRKOPXAKLSUEML-UHFFFAOYSA-N
XLogP6.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167569236) is 5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCC1CC1)c1c(CC(=O)C2CC2)sc2c1CC(n1ccnc1N(Cc1ccccc1)c1ccccc1)CC2.
What is the InChIKey of 5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FRKOPXAKLSUEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O2S/c39-29(25-13-14-25)20-31-32(33(40)36-21-23-11-12-23)28-19-27(15-16-30(28)41-31)37-18-17-35-34(37)38(26-9-5-2-6-10-26)22-24-7-3-1-4-8-24/h1-10,17-18,23,25,27H,11-16,19-22H2,(H,36,40).
What are the key properties of 5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 564.76 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(N-benzylanilino)imidazol-1-yl]-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167569236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).