1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline

C19H23N5S — CID 648445

IUPAC1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline
SMILESCC(C)(C)n1nnnc1C(c1cccs1)N1CCCc2ccccc21
InChIInChI=1S/C19H23N5S/c1-19(2,3)24-18(20-21-22-24)17(16-11-7-13-25-16)23-12-6-9-14-8-4-5-10-15(14)23/h4-5,7-8,10-11,13,17H,6,9,12H2,1-3H3
InChIKeyPKBQJMQIGGMRNY-UHFFFAOYSA-N
MW353.50 g/mol
LogP4.03
Rot. Bonds3

About 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline

1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline (PubChem CID 648445) has the molecular formula C19H23N5S and a molecular weight of 353.50 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline
PubChem CID648445
Molecular FormulaC19H23N5S
Molecular Weight353.50 g/mol
Exact Mass353.17
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline
SMILESCC(C)(C)n1nnnc1C(c1cccs1)N1CCCc2ccccc21
InChIInChI=1S/C19H23N5S/c1-19(2,3)24-18(20-21-22-24)17(16-11-7-13-25-16)23-12-6-9-14-8-4-5-10-15(14)23/h4-5,7-8,10-11,13,17H,6,9,12H2,1-3H3
InChIKeyPKBQJMQIGGMRNY-UHFFFAOYSA-N
XLogP4.03
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline (CID 648445) is 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline is CC(C)(C)n1nnnc1C(c1cccs1)N1CCCc2ccccc21.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline?
The InChIKey is PKBQJMQIGGMRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5S/c1-19(2,3)24-18(20-21-22-24)17(16-11-7-13-25-16)23-12-6-9-14-8-4-5-10-15(14)23/h4-5,7-8,10-11,13,17H,6,9,12H2,1-3H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline?
1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline has a molecular weight of 353.50 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 648445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).