(2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C28H30ClN3O2S — CID 129427511

IUPAC(2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCc1ccccc1[C@@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C28H30ClN3O2S/c1-19-7-3-4-8-21(19)26-23-12-18-35-25(23)11-13-32(26)20(2)27(33)30-14-16-31(17-15-30)28(34)22-9-5-6-10-24(22)29/h3-10,12,18,20,26H,11,13-17H2,1-2H3/t20-,26-/m1/s1
InChIKeyLYTUNMVFZHHQPS-FQRUVTKNSA-N
MW508.09 g/mol
LogP5.03
Rot. Bonds4

About (2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

(2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 129427511) has the molecular formula C28H30ClN3O2S and a molecular weight of 508.09 g/mol. Its IUPAC name is (2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID129427511
Molecular FormulaC28H30ClN3O2S
Molecular Weight508.09 g/mol
Exact Mass507.17
IUPAC Name(2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCc1ccccc1[C@@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C28H30ClN3O2S/c1-19-7-3-4-8-21(19)26-23-12-18-35-25(23)11-13-32(26)20(2)27(33)30-14-16-31(17-15-30)28(34)22-9-5-6-10-24(22)29/h3-10,12,18,20,26H,11,13-17H2,1-2H3/t20-,26-/m1/s1
InChIKeyLYTUNMVFZHHQPS-FQRUVTKNSA-N
XLogP5.03
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.09
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of (2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 129427511) is (2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for (2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for (2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of (2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is LYTUNMVFZHHQPS-FQRUVTKNSA-N. The full InChI is InChI=1S/C28H30ClN3O2S/c1-19-7-3-4-8-21(19)26-23-12-18-35-25(23)11-13-32(26)20(2)27(33)30-14-16-31(17-15-30)28(34)22-9-5-6-10-24(22)29/h3-10,12,18,20,26H,11,13-17H2,1-2H3/t20-,26-/m1/s1.
What are the key properties of (2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
(2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 508.09 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 129427511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).