methyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate

C17H18N4O3S — CID 51123423

IUPACmethyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2cc3c(C)nn(C)c3s2)cc1
InChIInChI=1S/C17H18N4O3S/c1-10-13-8-14(25-16(13)21(2)20-10)15(22)18-9-11-4-6-12(7-5-11)19-17(23)24-3/h4-8H,9H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyTUAAQFLYVMLKEI-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.05
Rot. Bonds4

About methyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate

methyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate (PubChem CID 51123423) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate
PubChem CID51123423
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Namemethyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2cc3c(C)nn(C)c3s2)cc1
InChIInChI=1S/C17H18N4O3S/c1-10-13-8-14(25-16(13)21(2)20-10)15(22)18-9-11-4-6-12(7-5-11)19-17(23)24-3/h4-8H,9H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyTUAAQFLYVMLKEI-UHFFFAOYSA-N
XLogP3.05
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate (CID 51123423) is methyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNC(=O)c2cc3c(C)nn(C)c3s2)cc1.
What is the InChIKey of methyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate?
The InChIKey is TUAAQFLYVMLKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-10-13-8-14(25-16(13)21(2)20-10)15(22)18-9-11-4-6-12(7-5-11)19-17(23)24-3/h4-8H,9H2,1-3H3,(H,18,22)(H,19,23).
What are the key properties of methyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate?
methyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate has a molecular weight of 358.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 51123423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).