propan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate

C19H20N4O2S — CID 57154536

IUPACpropan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate
SMILESCCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc4sc(NC)nc4c3c12
InChIInChI=1S/C19H20N4O2S/c1-5-10-14-12(8-21-16(10)18(24)25-9(2)3)22-11-6-7-13-17(15(11)14)23-19(20-4)26-13/h6-9,22H,5H2,1-4H3,(H,20,23)
InChIKeyOOULLPFEGYGSCF-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.50
Rot. Bonds4

About propan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate

propan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate (PubChem CID 57154536) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is propan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate
PubChem CID57154536
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Namepropan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate
SMILESCCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc4sc(NC)nc4c3c12
InChIInChI=1S/C19H20N4O2S/c1-5-10-14-12(8-21-16(10)18(24)25-9(2)3)22-11-6-7-13-17(15(11)14)23-19(20-4)26-13/h6-9,22H,5H2,1-4H3,(H,20,23)
InChIKeyOOULLPFEGYGSCF-UHFFFAOYSA-N
XLogP4.50
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate with MolForge

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Related Compounds

15-(methoxymethyl)-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylic acid
CID 23291312
propan-2-yl 4-(1,2-dihydroxyethyl)-15-ethyl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate
CID 57276066
propan-2-yl 4-(4-chlorophenyl)-15-(methoxymethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate
CID 57130755
propan-2-yl 4-(methoxymethyl)-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138888
propan-2-yl 15-methyl-4-propan-2-yl-5-oxa-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate
CID 57212565
propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54216996
propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54499401
ethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54406749
propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 22417724
propan-2-yl 6-(3-chloroquinoxalin-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54112541
[15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate
CID 70110407
propan-2-yl 6-(3-cyanophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54192895

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate?
The IUPAC name of propan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate (CID 57154536) is propan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate.
What is the SMILES notation for propan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate?
The canonical SMILES for propan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate is CCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc4sc(NC)nc4c3c12.
What is the InChIKey of propan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate?
The InChIKey is OOULLPFEGYGSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-5-10-14-12(8-21-16(10)18(24)25-9(2)3)22-11-6-7-13-17(15(11)14)23-19(20-4)26-13/h6-9,22H,5H2,1-4H3,(H,20,23).
What are the key properties of propan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate?
propan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 15-ethyl-4-(methylamino)-5-thia-3,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene-14-carboxylate is sourced from PubChem (CID 57154536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).