(2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C31H31N3O2S — CID 93008362

IUPAC(2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCN(C(=O)c2ccc3ccccc3c2)CC1)N1CCc2sccc2[C@@H]1c1ccccc1
InChIInChI=1S/C31H31N3O2S/c1-22(34-15-13-28-27(14-20-37-28)29(34)24-8-3-2-4-9-24)30(35)32-16-18-33(19-17-32)31(36)26-12-11-23-7-5-6-10-25(23)21-26/h2-12,14,20-22,29H,13,15-19H2,1H3/t22-,29-/m0/s1
InChIKeyBLAQZSUKHHJVMW-ZTOMLWHTSA-N
MW509.68 g/mol
LogP5.22
Rot. Bonds4

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

(2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 93008362) has the molecular formula C31H31N3O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is (2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID93008362
Molecular FormulaC31H31N3O2S
Molecular Weight509.68 g/mol
Exact Mass509.21
IUPAC Name(2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCN(C(=O)c2ccc3ccccc3c2)CC1)N1CCc2sccc2[C@@H]1c1ccccc1
InChIInChI=1S/C31H31N3O2S/c1-22(34-15-13-28-27(14-20-37-28)29(34)24-8-3-2-4-9-24)30(35)32-16-18-33(19-17-32)31(36)26-12-11-23-7-5-6-10-25(23)21-26/h2-12,14,20-22,29H,13,15-19H2,1H3/t22-,29-/m0/s1
InChIKeyBLAQZSUKHHJVMW-ZTOMLWHTSA-N
XLogP5.22
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-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 (2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of (2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 93008362) is (2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for (2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for (2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is C[C@@H](C(=O)N1CCN(C(=O)c2ccc3ccccc3c2)CC1)N1CCc2sccc2[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is BLAQZSUKHHJVMW-ZTOMLWHTSA-N. The full InChI is InChI=1S/C31H31N3O2S/c1-22(34-15-13-28-27(14-20-37-28)29(34)24-8-3-2-4-9-24)30(35)32-16-18-33(19-17-32)31(36)26-12-11-23-7-5-6-10-25(23)21-26/h2-12,14,20-22,29H,13,15-19H2,1H3/t22-,29-/m0/s1.
What are the key properties of (2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
(2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 509.68 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 93008362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).