3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one

C24H28N2O3S — CID 167578863

IUPAC3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one
SMILESO=C(CCC1CC1)c1c(CC(=O)C2CC2)sc2c1CC(CC(=O)n1ccnc1)CC2
InChIInChI=1S/C24H28N2O3S/c27-19(7-3-15-1-2-15)24-18-11-16(12-23(29)26-10-9-25-14-26)4-8-21(18)30-22(24)13-20(28)17-5-6-17/h9-10,14-17H,1-8,11-13H2
InChIKeyGXBSTFNYVSPEDV-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.67
Rot. Bonds9

About 3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one

3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one (PubChem CID 167578863) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one
PubChem CID167578863
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one
SMILESO=C(CCC1CC1)c1c(CC(=O)C2CC2)sc2c1CC(CC(=O)n1ccnc1)CC2
InChIInChI=1S/C24H28N2O3S/c27-19(7-3-15-1-2-15)24-18-11-16(12-23(29)26-10-9-25-14-26)4-8-21(18)30-22(24)13-20(28)17-5-6-17/h9-10,14-17H,1-8,11-13H2
InChIKeyGXBSTFNYVSPEDV-UHFFFAOYSA-N
XLogP4.67
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one?
The IUPAC name of 3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one (CID 167578863) is 3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one.
What is the SMILES notation for 3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one?
The canonical SMILES for 3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one is O=C(CCC1CC1)c1c(CC(=O)C2CC2)sc2c1CC(CC(=O)n1ccnc1)CC2.
What is the InChIKey of 3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one?
The InChIKey is GXBSTFNYVSPEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c27-19(7-3-15-1-2-15)24-18-11-16(12-23(29)26-10-9-25-14-26)4-8-21(18)30-22(24)13-20(28)17-5-6-17/h9-10,14-17H,1-8,11-13H2.
What are the key properties of 3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one?
3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one has a molecular weight of 424.57 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[2-(2-cyclopropyl-2-oxoethyl)-5-(2-imidazol-1-yl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]propan-1-one is sourced from PubChem (CID 167578863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).