(6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine

C16H21NS3 — CID 81301176

IUPAC(6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
SMILESCc1cc(C(C)NC2C[C@H](C)Sc3sccc32)c(C)s1
InChIInChI=1S/C16H21NS3/c1-9-7-14(12(4)19-9)11(3)17-15-8-10(2)20-16-13(15)5-6-18-16/h5-7,10-11,15,17H,8H2,1-4H3/t10-,11?,15?/m0/s1
InChIKeyAUGSPRAWCYMUOO-NLTNOIMHSA-N
MW323.55 g/mol
LogP5.70
Rot. Bonds3

About (6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine

(6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine (PubChem CID 81301176) has the molecular formula C16H21NS3 and a molecular weight of 323.55 g/mol. Its IUPAC name is (6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine.

Molecular Properties

Compound Name(6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
PubChem CID81301176
Molecular FormulaC16H21NS3
Molecular Weight323.55 g/mol
Exact Mass323.08
IUPAC Name(6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
SMILESCc1cc(C(C)NC2C[C@H](C)Sc3sccc32)c(C)s1
InChIInChI=1S/C16H21NS3/c1-9-7-14(12(4)19-9)11(3)17-15-8-10(2)20-16-13(15)5-6-18-16/h5-7,10-11,15,17H,8H2,1-4H3/t10-,11?,15?/m0/s1
InChIKeyAUGSPRAWCYMUOO-NLTNOIMHSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The IUPAC name of (6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine (CID 81301176) is (6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine.
What is the SMILES notation for (6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The canonical SMILES for (6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine is Cc1cc(C(C)NC2C[C@H](C)Sc3sccc32)c(C)s1.
What is the InChIKey of (6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The InChIKey is AUGSPRAWCYMUOO-NLTNOIMHSA-N. The full InChI is InChI=1S/C16H21NS3/c1-9-7-14(12(4)19-9)11(3)17-15-8-10(2)20-16-13(15)5-6-18-16/h5-7,10-11,15,17H,8H2,1-4H3/t10-,11?,15?/m0/s1.
What are the key properties of (6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
(6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine has a molecular weight of 323.55 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine is sourced from PubChem (CID 81301176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).