(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide

C15H16ClN3OS — CID 35750945

IUPAC(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide
SMILESC[C@H](C(=O)N[C@@H]1CCSc2ccc(Cl)cc21)n1cccn1
InChIInChI=1S/C15H16ClN3OS/c1-10(19-7-2-6-17-19)15(20)18-13-5-8-21-14-4-3-11(16)9-12(13)14/h2-4,6-7,9-10,13H,5,8H2,1H3,(H,18,20)/t10-,13-/m1/s1
InChIKeyJUOFNJLDZYDMPY-ZWNOBZJWSA-N
MW321.83 g/mol
LogP3.45
Rot. Bonds3

About (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide

(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide (PubChem CID 35750945) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide
PubChem CID35750945
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide
SMILESC[C@H](C(=O)N[C@@H]1CCSc2ccc(Cl)cc21)n1cccn1
InChIInChI=1S/C15H16ClN3OS/c1-10(19-7-2-6-17-19)15(20)18-13-5-8-21-14-4-3-11(16)9-12(13)14/h2-4,6-7,9-10,13H,5,8H2,1H3,(H,18,20)/t10-,13-/m1/s1
InChIKeyJUOFNJLDZYDMPY-ZWNOBZJWSA-N
XLogP3.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide?
The IUPAC name of (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide (CID 35750945) is (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide.
What is the SMILES notation for (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide?
The canonical SMILES for (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide is C[C@H](C(=O)N[C@@H]1CCSc2ccc(Cl)cc21)n1cccn1.
What is the InChIKey of (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide?
The InChIKey is JUOFNJLDZYDMPY-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c1-10(19-7-2-6-17-19)15(20)18-13-5-8-21-14-4-3-11(16)9-12(13)14/h2-4,6-7,9-10,13H,5,8H2,1H3,(H,18,20)/t10-,13-/m1/s1.
What are the key properties of (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide?
(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide has a molecular weight of 321.83 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide is sourced from PubChem (CID 35750945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).