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

C16H21Cl2N3OS — CID 51131320

IUPAC6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride
SMILESCOc1c(CNC2CCSc3ccc(Cl)cc32)c(C)nn1C.Cl
InChIInChI=1S/C16H20ClN3OS.ClH/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;1H
InChIKeyIRUYDTMHJQGQRR-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.14
Rot. Bonds4

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

6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride (PubChem CID 51131320) has the molecular formula C16H21Cl2N3OS and a molecular weight of 374.34 g/mol. Its IUPAC name is 6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride.

Molecular Properties

Compound Name6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride
PubChem CID51131320
Molecular FormulaC16H21Cl2N3OS
Molecular Weight374.34 g/mol
Exact Mass373.08
IUPAC Name6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride
SMILESCOc1c(CNC2CCSc3ccc(Cl)cc32)c(C)nn1C.Cl
InChIInChI=1S/C16H20ClN3OS.ClH/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;1H
InChIKeyIRUYDTMHJQGQRR-UHFFFAOYSA-N
XLogP4.14
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride?
The IUPAC name of 6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride (CID 51131320) is 6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride.
What is the SMILES notation for 6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride?
The canonical SMILES for 6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride is COc1c(CNC2CCSc3ccc(Cl)cc32)c(C)nn1C.Cl.
What is the InChIKey of 6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride?
The InChIKey is IRUYDTMHJQGQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS.ClH/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;1H.
What are the key properties of 6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride?
6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride has a molecular weight of 374.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride is sourced from PubChem (CID 51131320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).