4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione

C22H19N7O4S — CID 158470846

IUPAC4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione
SMILESCc1ccc2oc([C@@H](O)Cn3nnc(Cn4cnc5sc6c(c5c4=O)CCNC6=O)n3)cc2c1
InChIInChI=1S/C22H19N7O4S/c1-11-2-3-15-12(6-11)7-16(33-15)14(30)8-29-26-17(25-27-29)9-28-10-24-21-18(22(28)32)13-4-5-23-20(31)19(13)34-21/h2-3,6-7,10,14,30H,4-5,8-9H2,1H3,(H,23,31)/t14-/m0/s1
InChIKeyRYTLEEDCPUQQPL-AWEZNQCLSA-N
MW477.51 g/mol
LogP1.57
Rot. Bonds5

About 4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione

4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione (PubChem CID 158470846) has the molecular formula C22H19N7O4S and a molecular weight of 477.51 g/mol. Its IUPAC name is 4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione.

Molecular Properties

Compound Name4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione
PubChem CID158470846
Molecular FormulaC22H19N7O4S
Molecular Weight477.51 g/mol
Exact Mass477.12
IUPAC Name4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione
SMILESCc1ccc2oc([C@@H](O)Cn3nnc(Cn4cnc5sc6c(c5c4=O)CCNC6=O)n3)cc2c1
InChIInChI=1S/C22H19N7O4S/c1-11-2-3-15-12(6-11)7-16(33-15)14(30)8-29-26-17(25-27-29)9-28-10-24-21-18(22(28)32)13-4-5-23-20(31)19(13)34-21/h2-3,6-7,10,14,30H,4-5,8-9H2,1H3,(H,23,31)/t14-/m0/s1
InChIKeyRYTLEEDCPUQQPL-AWEZNQCLSA-N
XLogP1.57
TPSA140.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione with MolForge

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Related Compounds

3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 164735223
3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 177208915
1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426029
3-[[2-[(2S)-2-hydroxy-2-(5-methylthiophen-2-yl)ethyl]tetrazol-5-yl]methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 158470845
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
CID 154885551
3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164735257
3-[[2-[(2R)-2-(2-ethynyl-1-benzofuran-6-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164954132
3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164735254
11-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16764800
4-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95122129
3-[(3-chlorophenyl)methyl]-5-methyl-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thieno[2,3-d]pyrimidin-4-one
CID 53331942
3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40913904

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione?
The IUPAC name of 4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione (CID 158470846) is 4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione.
What is the SMILES notation for 4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione?
The canonical SMILES for 4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione is Cc1ccc2oc([C@@H](O)Cn3nnc(Cn4cnc5sc6c(c5c4=O)CCNC6=O)n3)cc2c1.
What is the InChIKey of 4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione?
The InChIKey is RYTLEEDCPUQQPL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19N7O4S/c1-11-2-3-15-12(6-11)7-16(33-15)14(30)8-29-26-17(25-27-29)9-28-10-24-21-18(22(28)32)13-4-5-23-20(31)19(13)34-21/h2-3,6-7,10,14,30H,4-5,8-9H2,1H3,(H,23,31)/t14-/m0/s1.
What are the key properties of 4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione?
4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione has a molecular weight of 477.51 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione is sourced from PubChem (CID 158470846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).