(4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol

C18H19N3O2S — CID 167860448

IUPAC(4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol
SMILESCn1cc(-c2ccc(CN[C@H]3CCOc4ccc(O)cc43)s2)cn1
InChIInChI=1S/C18H19N3O2S/c1-21-11-12(9-20-21)18-5-3-14(24-18)10-19-16-6-7-23-17-4-2-13(22)8-15(16)17/h2-5,8-9,11,16,19,22H,6-7,10H2,1H3/t16-/m0/s1
InChIKeyXWRVEOGVLUHMNM-INIZCTEOSA-N
MW341.44 g/mol
LogP3.47
Rot. Bonds4

About (4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol

(4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 167860448) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is (4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol
PubChem CID167860448
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name(4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol
SMILESCn1cc(-c2ccc(CN[C@H]3CCOc4ccc(O)cc43)s2)cn1
InChIInChI=1S/C18H19N3O2S/c1-21-11-12(9-20-21)18-5-3-14(24-18)10-19-16-6-7-23-17-4-2-13(22)8-15(16)17/h2-5,8-9,11,16,19,22H,6-7,10H2,1H3/t16-/m0/s1
InChIKeyXWRVEOGVLUHMNM-INIZCTEOSA-N
XLogP3.47
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol (CID 167860448) is (4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol is Cn1cc(-c2ccc(CN[C@H]3CCOc4ccc(O)cc43)s2)cn1.
What is the InChIKey of (4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is XWRVEOGVLUHMNM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-21-11-12(9-20-21)18-5-3-14(24-18)10-19-16-6-7-23-17-4-2-13(22)8-15(16)17/h2-5,8-9,11,16,19,22H,6-7,10H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol?
(4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 341.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 167860448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).