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

C13H14ClNS3 — CID 81332614

IUPAC(6S)-N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
SMILESC[C@H]1CC(NCc2ccc(Cl)s2)c2ccsc2S1
InChIInChI=1S/C13H14ClNS3/c1-8-6-11(10-4-5-16-13(10)17-8)15-7-9-2-3-12(14)18-9/h2-5,8,11,15H,6-7H2,1H3/t8-,11?/m0/s1
InChIKeyWSHVUBDAFPKDQU-YMNIQAILSA-N
MW315.92 g/mol
LogP5.18
Rot. Bonds3

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

(6S)-N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine (PubChem CID 81332614) has the molecular formula C13H14ClNS3 and a molecular weight of 315.92 g/mol. Its IUPAC name is (6S)-N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine.

Molecular Properties

Compound Name(6S)-N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
PubChem CID81332614
Molecular FormulaC13H14ClNS3
Molecular Weight315.92 g/mol
Exact Mass315.00
IUPAC Name(6S)-N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
SMILESC[C@H]1CC(NCc2ccc(Cl)s2)c2ccsc2S1
InChIInChI=1S/C13H14ClNS3/c1-8-6-11(10-4-5-16-13(10)17-8)15-7-9-2-3-12(14)18-9/h2-5,8,11,15H,6-7H2,1H3/t8-,11?/m0/s1
InChIKeyWSHVUBDAFPKDQU-YMNIQAILSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.92
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The IUPAC name of (6S)-N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine (CID 81332614) is (6S)-N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine.
What is the SMILES notation for (6S)-N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The canonical SMILES for (6S)-N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine is C[C@H]1CC(NCc2ccc(Cl)s2)c2ccsc2S1.
What is the InChIKey of (6S)-N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The InChIKey is WSHVUBDAFPKDQU-YMNIQAILSA-N. The full InChI is InChI=1S/C13H14ClNS3/c1-8-6-11(10-4-5-16-13(10)17-8)15-7-9-2-3-12(14)18-9/h2-5,8,11,15H,6-7H2,1H3/t8-,11?/m0/s1.
What are the key properties of (6S)-N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
(6S)-N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine has a molecular weight of 315.92 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(5-chlorothiophen-2-yl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine is sourced from PubChem (CID 81332614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).