3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid

C19H20N2O4S2 — CID 44542644

IUPAC3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid
SMILESO=CC1=C(SCCC(=O)O)c2sc3nc4n(c(=O)c3c2CC1)CCCCC4
InChIInChI=1S/C19H20N2O4S2/c22-10-11-5-6-12-15-18(27-17(12)16(11)26-9-7-14(23)24)20-13-4-2-1-3-8-21(13)19(15)25/h10H,1-9H2,(H,23,24)
InChIKeyKOHMJZQRKKIGGY-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.25
Rot. Bonds5

About 3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid

3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid (PubChem CID 44542644) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid
PubChem CID44542644
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid
SMILESO=CC1=C(SCCC(=O)O)c2sc3nc4n(c(=O)c3c2CC1)CCCCC4
InChIInChI=1S/C19H20N2O4S2/c22-10-11-5-6-12-15-18(27-17(12)16(11)26-9-7-14(23)24)20-13-4-2-1-3-8-21(13)19(15)25/h10H,1-9H2,(H,23,24)
InChIKeyKOHMJZQRKKIGGY-UHFFFAOYSA-N
XLogP3.25
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid (CID 44542644) is 3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid is O=CC1=C(SCCC(=O)O)c2sc3nc4n(c(=O)c3c2CC1)CCCCC4.
What is the InChIKey of 3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid?
The InChIKey is KOHMJZQRKKIGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c22-10-11-5-6-12-15-18(27-17(12)16(11)26-9-7-14(23)24)20-13-4-2-1-3-8-21(13)19(15)25/h10H,1-9H2,(H,23,24).
What are the key properties of 3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid?
3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid has a molecular weight of 404.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 44542644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).