8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide

C23H21N7O3S2 — CID 155811386

IUPAC8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide
SMILESCc1cc(C)n(C(=O)CSc2nnc3n(Cc4ccccc4)c(=O)c4c(C)c(C(N)=O)sc4n23)n1
InChIInChI=1S/C23H21N7O3S2/c1-12-9-13(2)30(27-12)16(31)11-34-23-26-25-22-28(10-15-7-5-4-6-8-15)20(33)17-14(3)18(19(24)32)35-21(17)29(22)23/h4-9H,10-11H2,1-3H3,(H2,24,32)
InChIKeyHTCOQLFOIZCWBC-UHFFFAOYSA-N
MW507.60 g/mol
LogP2.81
Rot. Bonds6

About 8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide

8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide (PubChem CID 155811386) has the molecular formula C23H21N7O3S2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide.

Molecular Properties

Compound Name8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide
PubChem CID155811386
Molecular FormulaC23H21N7O3S2
Molecular Weight507.60 g/mol
Exact Mass507.11
IUPAC Name8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide
SMILESCc1cc(C)n(C(=O)CSc2nnc3n(Cc4ccccc4)c(=O)c4c(C)c(C(N)=O)sc4n23)n1
InChIInChI=1S/C23H21N7O3S2/c1-12-9-13(2)30(27-12)16(31)11-34-23-26-25-22-28(10-15-7-5-4-6-8-15)20(33)17-14(3)18(19(24)32)35-21(17)29(22)23/h4-9H,10-11H2,1-3H3,(H2,24,32)
InChIKeyHTCOQLFOIZCWBC-UHFFFAOYSA-N
XLogP2.81
TPSA130.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

8-benzyl-5-methyl-7-oxo-12-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide
CID 71485591
ethyl 2-[[(12R)-7-benzyl-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 1393225
ethyl 2-[(7-benzyl-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate
CID 3792125
methyl 2-[[(12R)-7-benzyl-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 25418859
(13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 41022138
(12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 98050518
3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 70692922
4,5-dimethyl-12-phenacylsulfanyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
CID 6737895
4-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55311099
3-benzyl-N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4232125
3-[(7-benzyl-8-oxo-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
CID 155816332
methyl 2-[[8-oxo-7-(2-phenylethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 1418511

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide?
The IUPAC name of 8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide (CID 155811386) is 8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide.
What is the SMILES notation for 8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide?
The canonical SMILES for 8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide is Cc1cc(C)n(C(=O)CSc2nnc3n(Cc4ccccc4)c(=O)c4c(C)c(C(N)=O)sc4n23)n1.
What is the InChIKey of 8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide?
The InChIKey is HTCOQLFOIZCWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3S2/c1-12-9-13(2)30(27-12)16(31)11-34-23-26-25-22-28(10-15-7-5-4-6-8-15)20(33)17-14(3)18(19(24)32)35-21(17)29(22)23/h4-9H,10-11H2,1-3H3,(H2,24,32).
What are the key properties of 8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide?
8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide has a molecular weight of 507.60 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-12-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-5-methyl-7-oxo-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene-4-carboxamide is sourced from PubChem (CID 155811386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).