(9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline

C17H15N5S2 — CID 135700014

IUPAC(9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
SMILESC(=C1CCCC2=C1Nc1nnnn1[C@@H]2c1ccsc1)c1ccsc1
InChIInChI=1S/C17H15N5S2/c1-2-12(8-11-4-6-23-9-11)15-14(3-1)16(13-5-7-24-10-13)22-17(18-15)19-20-21-22/h4-10,16H,1-3H2,(H,18,19,21)/t16-/m1/s1
InChIKeyAZMQMJMDDWATQB-MRXNPFEDSA-N
MW353.48 g/mol
LogP4.33
Rot. Bonds2

About (9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline

(9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline (PubChem CID 135700014) has the molecular formula C17H15N5S2 and a molecular weight of 353.48 g/mol. Its IUPAC name is (9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name(9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
PubChem CID135700014
Molecular FormulaC17H15N5S2
Molecular Weight353.48 g/mol
Exact Mass353.08
IUPAC Name(9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
SMILESC(=C1CCCC2=C1Nc1nnnn1[C@@H]2c1ccsc1)c1ccsc1
InChIInChI=1S/C17H15N5S2/c1-2-12(8-11-4-6-23-9-11)15-14(3-1)16(13-5-7-24-10-13)22-17(18-15)19-20-21-22/h4-10,16H,1-3H2,(H,18,19,21)/t16-/m1/s1
InChIKeyAZMQMJMDDWATQB-MRXNPFEDSA-N
XLogP4.33
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
CID 135726710
(5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
CID 2257302
(5E,9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 745433
(9R)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline
CID 135726778
(8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 5285234
(9S,11R)-11-(2-methoxyphenyl)-9-thiophen-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 135874632
(9S)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135913211
9-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135600732
(3E,5Z)-3,5-bis(thiophen-3-ylmethylidene)thian-4-one
CID 47006177
9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135646043
(4R,8Z)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazolin-2-one
CID 2049954
(3Z,5E)-1-propyl-3,5-bis(thiophen-3-ylmethylidene)piperidin-4-one
CID 2392104

Frequently Asked Questions

What is the IUPAC name of (9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline?
The IUPAC name of (9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline (CID 135700014) is (9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline.
What is the SMILES notation for (9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline?
The canonical SMILES for (9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline is C(=C1CCCC2=C1Nc1nnnn1[C@@H]2c1ccsc1)c1ccsc1.
What is the InChIKey of (9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline?
The InChIKey is AZMQMJMDDWATQB-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15N5S2/c1-2-12(8-11-4-6-23-9-11)15-14(3-1)16(13-5-7-24-10-13)22-17(18-15)19-20-21-22/h4-10,16H,1-3H2,(H,18,19,21)/t16-/m1/s1.
What are the key properties of (9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline?
(9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline has a molecular weight of 353.48 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-thiophen-3-yl-5-(thiophen-3-ylmethylidene)-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline is sourced from PubChem (CID 135700014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).