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

C25H31N3O2S — CID 98637972

IUPAC(2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-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)C2CC2)CC1
InChIInChI=1S/C25H31N3O2S/c1-17-5-3-4-6-20(17)23-21-10-16-31-22(21)9-11-28(23)18(2)24(29)26-12-14-27(15-13-26)25(30)19-7-8-19/h3-6,10,16,18-19,23H,7-9,11-15H2,1-2H3/t18-,23+/m1/s1
InChIKeyCRXWWJUMKFJHMV-JPYJTQIMSA-N
MW437.61 g/mol
LogP3.47
Rot. Bonds4

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

(2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 98637972) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is (2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID98637972
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name(2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-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)C2CC2)CC1
InChIInChI=1S/C25H31N3O2S/c1-17-5-3-4-6-20(17)23-21-10-16-31-22(21)9-11-28(23)18(2)24(29)26-12-14-27(15-13-26)25(30)19-7-8-19/h3-6,10,16,18-19,23H,7-9,11-15H2,1-2H3/t18-,23+/m1/s1
InChIKeyCRXWWJUMKFJHMV-JPYJTQIMSA-N
XLogP3.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of (2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 98637972) is (2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-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-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for (2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-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)C2CC2)CC1.
What is the InChIKey of (2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is CRXWWJUMKFJHMV-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-17-5-3-4-6-20(17)23-21-10-16-31-22(21)9-11-28(23)18(2)24(29)26-12-14-27(15-13-26)25(30)19-7-8-19/h3-6,10,16,18-19,23H,7-9,11-15H2,1-2H3/t18-,23+/m1/s1.
What are the key properties of (2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
(2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 437.61 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 98637972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).