(2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol

C19H23N3O2S2 — CID 7582193

IUPAC(2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol
SMILESCCCCc1nc2sc3c(SC[C@@H](O)CO)ncnc3c2c2c1CCC2
InChIInChI=1S/C19H23N3O2S2/c1-2-3-7-14-12-5-4-6-13(12)15-16-17(26-18(15)22-14)19(21-10-20-16)25-9-11(24)8-23/h10-11,23-24H,2-9H2,1H3/t11-/m0/s1
InChIKeySDHBFYZBSQRSFN-NSHDSACASA-N
MW389.55 g/mol
LogP3.52
Rot. Bonds7

About (2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol

(2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol (PubChem CID 7582193) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is (2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol
PubChem CID7582193
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Name(2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol
SMILESCCCCc1nc2sc3c(SC[C@@H](O)CO)ncnc3c2c2c1CCC2
InChIInChI=1S/C19H23N3O2S2/c1-2-3-7-14-12-5-4-6-13(12)15-16-17(26-18(15)22-14)19(21-10-20-16)25-9-11(24)8-23/h10-11,23-24H,2-9H2,1H3/t11-/m0/s1
InChIKeySDHBFYZBSQRSFN-NSHDSACASA-N
XLogP3.52
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol (CID 7582193) is (2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol is CCCCc1nc2sc3c(SC[C@@H](O)CO)ncnc3c2c2c1CCC2.
What is the InChIKey of (2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol?
The InChIKey is SDHBFYZBSQRSFN-NSHDSACASA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-2-3-7-14-12-5-4-6-13(12)15-16-17(26-18(15)22-14)19(21-10-20-16)25-9-11(24)8-23/h10-11,23-24H,2-9H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol?
(2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol has a molecular weight of 389.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol is sourced from PubChem (CID 7582193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).