(2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine

C29H39ClN2O2S — CID 68589829

IUPAC(2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=NC(C)(C[C@@H](C)c2ccc(Sc3cccc(CC)c3)cc2Cl)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C29H39ClN2O2S/c1-8-21-12-11-13-22(16-21)35-23-14-15-24(25(30)17-23)20(6)18-29(7)28(34-10-3)31-26(19(4)5)27(32-29)33-9-2/h11-17,19-20,26H,8-10,18H2,1-7H3/t20-,26+,29?/m1/s1
InChIKeyNXTPXLKQQVIGGG-QMQOABTMSA-N
MW515.16 g/mol
LogP8.21
Rot. Bonds9

About (2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine

(2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine (PubChem CID 68589829) has the molecular formula C29H39ClN2O2S and a molecular weight of 515.16 g/mol. Its IUPAC name is (2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine.

Molecular Properties

Compound Name(2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
PubChem CID68589829
Molecular FormulaC29H39ClN2O2S
Molecular Weight515.16 g/mol
Exact Mass514.24
IUPAC Name(2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine
SMILESCCOC1=NC(C)(C[C@@H](C)c2ccc(Sc3cccc(CC)c3)cc2Cl)C(OCC)=N[C@H]1C(C)C
InChIInChI=1S/C29H39ClN2O2S/c1-8-21-12-11-13-22(16-21)35-23-14-15-24(25(30)17-23)20(6)18-29(7)28(34-10-3)31-26(19(4)5)27(32-29)33-9-2/h11-17,19-20,26H,8-10,18H2,1-7H3/t20-,26+,29?/m1/s1
InChIKeyNXTPXLKQQVIGGG-QMQOABTMSA-N
XLogP8.21
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.16
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
The IUPAC name of (2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine (CID 68589829) is (2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine.
What is the SMILES notation for (2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
The canonical SMILES for (2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine is CCOC1=NC(C)(C[C@@H](C)c2ccc(Sc3cccc(CC)c3)cc2Cl)C(OCC)=N[C@H]1C(C)C.
What is the InChIKey of (2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
The InChIKey is NXTPXLKQQVIGGG-QMQOABTMSA-N. The full InChI is InChI=1S/C29H39ClN2O2S/c1-8-21-12-11-13-22(16-21)35-23-14-15-24(25(30)17-23)20(6)18-29(7)28(34-10-3)31-26(19(4)5)27(32-29)33-9-2/h11-17,19-20,26H,8-10,18H2,1-7H3/t20-,26+,29?/m1/s1.
What are the key properties of (2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine?
(2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine has a molecular weight of 515.16 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(2R)-2-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]propyl]-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine is sourced from PubChem (CID 68589829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).