1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine

C15H15Cl2NOS — CID 167437563

IUPAC1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine
SMILESCNC[C@@H]1OC[C@H](c2ccc(Cl)c(Cl)c2)c2ccsc21
InChIInChI=1S/C15H15Cl2NOS/c1-18-7-14-15-10(4-5-20-15)11(8-19-14)9-2-3-12(16)13(17)6-9/h2-6,11,14,18H,7-8H2,1H3/t11-,14+/m1/s1
InChIKeyJCQBILVLWGPRLV-RISCZKNCSA-N
MW328.26 g/mol
LogP4.48
Rot. Bonds3

About 1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine

1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine (PubChem CID 167437563) has the molecular formula C15H15Cl2NOS and a molecular weight of 328.26 g/mol. Its IUPAC name is 1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine
PubChem CID167437563
Molecular FormulaC15H15Cl2NOS
Molecular Weight328.26 g/mol
Exact Mass327.03
IUPAC Name1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine
SMILESCNC[C@@H]1OC[C@H](c2ccc(Cl)c(Cl)c2)c2ccsc21
InChIInChI=1S/C15H15Cl2NOS/c1-18-7-14-15-10(4-5-20-15)11(8-19-14)9-2-3-12(16)13(17)6-9/h2-6,11,14,18H,7-8H2,1H3/t11-,14+/m1/s1
InChIKeyJCQBILVLWGPRLV-RISCZKNCSA-N
XLogP4.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine?
The IUPAC name of 1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine (CID 167437563) is 1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine is CNC[C@@H]1OC[C@H](c2ccc(Cl)c(Cl)c2)c2ccsc21.
What is the InChIKey of 1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine?
The InChIKey is JCQBILVLWGPRLV-RISCZKNCSA-N. The full InChI is InChI=1S/C15H15Cl2NOS/c1-18-7-14-15-10(4-5-20-15)11(8-19-14)9-2-3-12(16)13(17)6-9/h2-6,11,14,18H,7-8H2,1H3/t11-,14+/m1/s1.
What are the key properties of 1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine?
1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine has a molecular weight of 328.26 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7S)-4-(3,4-dichlorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine is sourced from PubChem (CID 167437563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).