3-(7,14,14-trimethyl-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

C16H16N4O3S — CID 4860208

IUPAC3-(7,14,14-trimethyl-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
SMILESCc1nc2sc3c(c2c2nc(C=CC(=O)O)nn12)CC(C)(C)OC3
InChIInChI=1S/C16H16N4O3S/c1-8-17-15-13(9-6-16(2,3)23-7-10(9)24-15)14-18-11(19-20(8)14)4-5-12(21)22/h4-5H,6-7H2,1-3H3,(H,21,22)
InChIKeyLCGPVRQQLBTJFR-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.60
Rot. Bonds2

About 3-(7,14,14-trimethyl-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

3-(7,14,14-trimethyl-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 4860208) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-(7,14,14-trimethyl-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 Name3-(7,14,14-trimethyl-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 CID4860208
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name3-(7,14,14-trimethyl-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
SMILESCc1nc2sc3c(c2c2nc(C=CC(=O)O)nn12)CC(C)(C)OC3
InChIInChI=1S/C16H16N4O3S/c1-8-17-15-13(9-6-16(2,3)23-7-10(9)24-15)14-18-11(19-20(8)14)4-5-12(21)22/h4-5H,6-7H2,1-3H3,(H,21,22)
InChIKeyLCGPVRQQLBTJFR-UHFFFAOYSA-N
XLogP2.60
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(7,14,14-trimethyl-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 3-(7,14,14-trimethyl-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 3-(7,14,14-trimethyl-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 4860208) is 3-(7,14,14-trimethyl-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 3-(7,14,14-trimethyl-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 3-(7,14,14-trimethyl-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 Cc1nc2sc3c(c2c2nc(C=CC(=O)O)nn12)CC(C)(C)OC3.
What is the InChIKey of 3-(7,14,14-trimethyl-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 LCGPVRQQLBTJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-8-17-15-13(9-6-16(2,3)23-7-10(9)24-15)14-18-11(19-20(8)14)4-5-12(21)22/h4-5H,6-7H2,1-3H3,(H,21,22).
What are the key properties of 3-(7,14,14-trimethyl-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?
3-(7,14,14-trimethyl-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 344.40 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,14,14-trimethyl-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 4860208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).