(4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C16H20ClN3OS — CID 52534928

IUPAC(4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOc1c(CN[C@H]2CCSc3ccc(Cl)cc32)c(C)nn1C
InChIInChI=1S/C16H20ClN3OS/c1-10-13(16(21-3)20(2)19-10)9-18-14-6-7-22-15-5-4-11(17)8-12(14)15/h4-5,8,14,18H,6-7,9H2,1-3H3/t14-/m0/s1
InChIKeyFXYZGWQSPHTTBQ-AWEZNQCLSA-N
MW337.88 g/mol
LogP3.72
Rot. Bonds4

About (4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

(4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 52534928) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is (4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID52534928
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name(4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOc1c(CN[C@H]2CCSc3ccc(Cl)cc32)c(C)nn1C
InChIInChI=1S/C16H20ClN3OS/c1-10-13(16(21-3)20(2)19-10)9-18-14-6-7-22-15-5-4-11(17)8-12(14)15/h4-5,8,14,18H,6-7,9H2,1-3H3/t14-/m0/s1
InChIKeyFXYZGWQSPHTTBQ-AWEZNQCLSA-N
XLogP3.72
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 52534928) is (4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is COc1c(CN[C@H]2CCSc3ccc(Cl)cc32)c(C)nn1C.
What is the InChIKey of (4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is FXYZGWQSPHTTBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-10-13(16(21-3)20(2)19-10)9-18-14-6-7-22-15-5-4-11(17)8-12(14)15/h4-5,8,14,18H,6-7,9H2,1-3H3/t14-/m0/s1.
What are the key properties of (4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
(4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 337.88 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 52534928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).