(2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one

C23H28N4O2S2 — CID 1389763

IUPAC(2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one
SMILESCCCc1nc2sc3c(S[C@@H](C)C(=O)N4CCOCC4)ncnc3c2c2c1CCCC2
InChIInChI=1S/C23H28N4O2S2/c1-3-6-17-15-7-4-5-8-16(15)18-19-20(31-21(18)26-17)22(25-13-24-19)30-14(2)23(28)27-9-11-29-12-10-27/h13-14H,3-12H2,1-2H3/t14-/m0/s1
InChIKeyJFYMIPNNJQPALB-AWEZNQCLSA-N
MW456.64 g/mol
LogP4.41
Rot. Bonds5

About (2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one

(2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one (PubChem CID 1389763) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is (2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one
PubChem CID1389763
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC Name(2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one
SMILESCCCc1nc2sc3c(S[C@@H](C)C(=O)N4CCOCC4)ncnc3c2c2c1CCCC2
InChIInChI=1S/C23H28N4O2S2/c1-3-6-17-15-7-4-5-8-16(15)18-19-20(31-21(18)26-17)22(25-13-24-19)30-14(2)23(28)27-9-11-29-12-10-27/h13-14H,3-12H2,1-2H3/t14-/m0/s1
InChIKeyJFYMIPNNJQPALB-AWEZNQCLSA-N
XLogP4.41
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one (CID 1389763) is (2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one is CCCc1nc2sc3c(S[C@@H](C)C(=O)N4CCOCC4)ncnc3c2c2c1CCCC2.
What is the InChIKey of (2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one?
The InChIKey is JFYMIPNNJQPALB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-3-6-17-15-7-4-5-8-16(15)18-19-20(31-21(18)26-17)22(25-13-24-19)30-14(2)23(28)27-9-11-29-12-10-27/h13-14H,3-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one?
(2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one has a molecular weight of 456.64 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 1389763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).