methyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H27N3O3S — CID 4261393

IUPACmethyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cn(C)nc2C)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C20H27N3O3S/c1-11-14(10-23(5)22-11)17(24)21-18-16(19(25)26-6)13-8-7-12(20(2,3)4)9-15(13)27-18/h10,12H,7-9H2,1-6H3,(H,21,24)
InChIKeyMIOFBPMIWXJEIP-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.98
Rot. Bonds3

About methyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4261393) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4261393
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Namemethyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cn(C)nc2C)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C20H27N3O3S/c1-11-14(10-23(5)22-11)17(24)21-18-16(19(25)26-6)13-8-7-12(20(2,3)4)9-15(13)27-18/h10,12H,7-9H2,1-6H3,(H,21,24)
InChIKeyMIOFBPMIWXJEIP-UHFFFAOYSA-N
XLogP3.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4261393) is methyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cn(C)nc2C)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MIOFBPMIWXJEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-11-14(10-23(5)22-11)17(24)21-18-16(19(25)26-6)13-8-7-12(20(2,3)4)9-15(13)27-18/h10,12H,7-9H2,1-6H3,(H,21,24).
What are the key properties of methyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4261393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).