(4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C23H29FN2O3S — CID 97258721

IUPAC(4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CC[C@@H](NCCc2ccc(OCCN3CCCC3)cc2)c2cc(F)ccc21
InChIInChI=1S/C23H29FN2O3S/c24-19-5-8-23-21(17-19)22(10-16-30(23,27)28)25-11-9-18-3-6-20(7-4-18)29-15-14-26-12-1-2-13-26/h3-8,17,22,25H,1-2,9-16H2/t22-/m1/s1
InChIKeyDNRIPTFNYDJTGE-JOCHJYFZSA-N
MW432.56 g/mol
LogP3.35
Rot. Bonds8

About (4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine

(4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 97258721) has the molecular formula C23H29FN2O3S and a molecular weight of 432.56 g/mol. Its IUPAC name is (4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID97258721
Molecular FormulaC23H29FN2O3S
Molecular Weight432.56 g/mol
Exact Mass432.19
IUPAC Name(4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CC[C@@H](NCCc2ccc(OCCN3CCCC3)cc2)c2cc(F)ccc21
InChIInChI=1S/C23H29FN2O3S/c24-19-5-8-23-21(17-19)22(10-16-30(23,27)28)25-11-9-18-3-6-20(7-4-18)29-15-14-26-12-1-2-13-26/h3-8,17,22,25H,1-2,9-16H2/t22-/m1/s1
InChIKeyDNRIPTFNYDJTGE-JOCHJYFZSA-N
XLogP3.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)piperidin-1-amine
CID 83006782
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
CID 43382134
6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 103917923
1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43761854
6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43440280
1-[2-(4-propylphenoxy)ethyl]pyrrolidine
CID 54244276
4-[(4-fluorophenyl)methoxy]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridin-2-one
CID 11654412
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
4-oxo-4-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethylamino]butanoic acid
CID 20986229
methyl 1-[2-(4-fluorophenoxy)ethyl]piperidine-4-carboxylate
CID 60645154
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
1-[2-(4-fluorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 134055069

Frequently Asked Questions

What is the IUPAC name of (4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 97258721) is (4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CC[C@@H](NCCc2ccc(OCCN3CCCC3)cc2)c2cc(F)ccc21.
What is the InChIKey of (4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is DNRIPTFNYDJTGE-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H29FN2O3S/c24-19-5-8-23-21(17-19)22(10-16-30(23,27)28)25-11-9-18-3-6-20(7-4-18)29-15-14-26-12-1-2-13-26/h3-8,17,22,25H,1-2,9-16H2/t22-/m1/s1.
What are the key properties of (4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
(4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 432.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-fluoro-1,1-dioxo-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 97258721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).