(1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine

C19H19N5S — CID 124617395

IUPAC(1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine
SMILESC[C@H](N[C@@H](C)c1nnnn1-c1ccccc1)c1cc2ccccc2s1
InChIInChI=1S/C19H19N5S/c1-13(18-12-15-8-6-7-11-17(15)25-18)20-14(2)19-21-22-23-24(19)16-9-4-3-5-10-16/h3-14,20H,1-2H3/t13-,14-/m0/s1
InChIKeyMCGHRLKZGQDIDU-KBPBESRZSA-N
MW349.46 g/mol
LogP4.29
Rot. Bonds5

About (1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine

(1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine (PubChem CID 124617395) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is (1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine
PubChem CID124617395
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name(1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine
SMILESC[C@H](N[C@@H](C)c1nnnn1-c1ccccc1)c1cc2ccccc2s1
InChIInChI=1S/C19H19N5S/c1-13(18-12-15-8-6-7-11-17(15)25-18)20-14(2)19-21-22-23-24(19)16-9-4-3-5-10-16/h3-14,20H,1-2H3/t13-,14-/m0/s1
InChIKeyMCGHRLKZGQDIDU-KBPBESRZSA-N
XLogP4.29
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine (CID 124617395) is (1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine is C[C@H](N[C@@H](C)c1nnnn1-c1ccccc1)c1cc2ccccc2s1.
What is the InChIKey of (1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine?
The InChIKey is MCGHRLKZGQDIDU-KBPBESRZSA-N. The full InChI is InChI=1S/C19H19N5S/c1-13(18-12-15-8-6-7-11-17(15)25-18)20-14(2)19-21-22-23-24(19)16-9-4-3-5-10-16/h3-14,20H,1-2H3/t13-,14-/m0/s1.
What are the key properties of (1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine?
(1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine has a molecular weight of 349.46 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-benzothiophen-2-yl)-N-[(1S)-1-(1-phenyltetrazol-5-yl)ethyl]ethanamine is sourced from PubChem (CID 124617395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).