N-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine

C14H17NS — CID 170142680

IUPACN-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine
SMILESC=C(NC)C1=CC2SC(/C=C\C)=CC2C=C1
InChIInChI=1S/C14H17NS/c1-4-5-13-8-12-7-6-11(10(2)15-3)9-14(12)16-13/h4-9,12,14-15H,2H2,1,3H3/b5-4-
InChIKeyOYPWXWPQAZYUCF-PLNGDYQASA-N
MW231.36 g/mol
LogP3.41
Rot. Bonds3

About N-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine

N-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine (PubChem CID 170142680) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is N-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine.

Molecular Properties

Compound NameN-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine
PubChem CID170142680
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC NameN-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine
SMILESC=C(NC)C1=CC2SC(/C=C\C)=CC2C=C1
InChIInChI=1S/C14H17NS/c1-4-5-13-8-12-7-6-11(10(2)15-3)9-14(12)16-13/h4-9,12,14-15H,2H2,1,3H3/b5-4-
InChIKeyOYPWXWPQAZYUCF-PLNGDYQASA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine?
The IUPAC name of N-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine (CID 170142680) is N-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine.
What is the SMILES notation for N-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine?
The canonical SMILES for N-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine is C=C(NC)C1=CC2SC(/C=C\C)=CC2C=C1.
What is the InChIKey of N-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine?
The InChIKey is OYPWXWPQAZYUCF-PLNGDYQASA-N. The full InChI is InChI=1S/C14H17NS/c1-4-5-13-8-12-7-6-11(10(2)15-3)9-14(12)16-13/h4-9,12,14-15H,2H2,1,3H3/b5-4-.
What are the key properties of N-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine?
N-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine has a molecular weight of 231.36 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine is sourced from PubChem (CID 170142680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).