ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate

C20H21N3O4S3 — CID 46667637

IUPACethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCC4)cc1C
InChIInChI=1S/C20H21N3O4S3/c1-4-27-19(26)16-10(2)8-14(30-16)21-13(24)9-28-20-22-17-15(18(25)23(20)3)11-6-5-7-12(11)29-17/h8H,4-7,9H2,1-3H3,(H,21,24)
InChIKeyCZVZSVBIBWSULZ-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.76
Rot. Bonds6

About ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 46667637) has the molecular formula C20H21N3O4S3 and a molecular weight of 463.61 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
PubChem CID46667637
Molecular FormulaC20H21N3O4S3
Molecular Weight463.61 g/mol
Exact Mass463.07
IUPAC Nameethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCC4)cc1C
InChIInChI=1S/C20H21N3O4S3/c1-4-27-19(26)16-10(2)8-14(30-16)21-13(24)9-28-20-22-17-15(18(25)23(20)3)11-6-5-7-12(11)29-17/h8H,4-7,9H2,1-3H3,(H,21,24)
InChIKeyCZVZSVBIBWSULZ-UHFFFAOYSA-N
XLogP3.76
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(2,4-dimethylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7739203
N-(2,6-diethylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949413
N-carbamoyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491367
N-(3-chloro-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949396
N-(4-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1176461
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 40781429
N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7240614
ethyl 4-amino-5-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 46658223
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40907865
N-(5-chloro-2-pyridinyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491253
N-(2-bromophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949501
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (CID 46667637) is ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCC4)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is CZVZSVBIBWSULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S3/c1-4-27-19(26)16-10(2)8-14(30-16)21-13(24)9-28-20-22-17-15(18(25)23(20)3)11-6-5-7-12(11)29-17/h8H,4-7,9H2,1-3H3,(H,21,24).
What are the key properties of ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 463.61 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 46667637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).