(E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid

C15H14N4O3S — CID 2039787

IUPAC(E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid
SMILESCC1(C)Cc2c(sc3ncn4nc(/C=C/C(=O)O)nc4c23)CO1
InChIInChI=1S/C15H14N4O3S/c1-15(2)5-8-9(6-22-15)23-14-12(8)13-17-10(3-4-11(20)21)18-19(13)7-16-14/h3-4,7H,5-6H2,1-2H3,(H,20,21)/b4-3+
InChIKeyZUHKPCUZKLWBBU-ONEGZZNKSA-N
MW330.37 g/mol
LogP2.29
Rot. Bonds2

About (E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid

(E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid (PubChem CID 2039787) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is (E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid
PubChem CID2039787
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name(E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid
SMILESCC1(C)Cc2c(sc3ncn4nc(/C=C/C(=O)O)nc4c23)CO1
InChIInChI=1S/C15H14N4O3S/c1-15(2)5-8-9(6-22-15)23-14-12(8)13-17-10(3-4-11(20)21)18-19(13)7-16-14/h3-4,7H,5-6H2,1-2H3,(H,20,21)/b4-3+
InChIKeyZUHKPCUZKLWBBU-ONEGZZNKSA-N
XLogP2.29
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid (CID 2039787) is (E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid is CC1(C)Cc2c(sc3ncn4nc(/C=C/C(=O)O)nc4c23)CO1.
What is the InChIKey of (E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid?
The InChIKey is ZUHKPCUZKLWBBU-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-15(2)5-8-9(6-22-15)23-14-12(8)13-17-10(3-4-11(20)21)18-19(13)7-16-14/h3-4,7H,5-6H2,1-2H3,(H,20,21)/b4-3+.
What are the key properties of (E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid?
(E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid has a molecular weight of 330.37 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)prop-2-enoic acid is sourced from PubChem (CID 2039787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).