ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate

C18H19ClN4O3S — CID 56557657

IUPACethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1
InChIInChI=1S/C18H19ClN4O3S/c1-3-26-18(25)21-9-8-20-16(24)15-10-12-11(2)22-23(17(12)27-15)14-7-5-4-6-13(14)19/h4-7,10H,3,8-9H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyKVDIHOLUMNUWET-UHFFFAOYSA-N
MW406.90 g/mol
LogP3.52
Rot. Bonds6

About ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate

ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate (PubChem CID 56557657) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
PubChem CID56557657
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Nameethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1
InChIInChI=1S/C18H19ClN4O3S/c1-3-26-18(25)21-9-8-20-16(24)15-10-12-11(2)22-23(17(12)27-15)14-7-5-4-6-13(14)19/h4-7,10H,3,8-9H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyKVDIHOLUMNUWET-UHFFFAOYSA-N
XLogP3.52
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 119503929
1-(2-chlorophenyl)-N-[2-(ethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119509052
1-(2-chlorophenyl)-N-[2-(cyclohexanecarbonylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55805890
1-(2-chlorophenyl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 86906254
ethyl N-[2-[[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
CID 56557626
1-(2-chlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120944170
1-(2-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 16546983
N-[2-(1-benzylimidazol-2-yl)ethyl]-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 134027528
1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 56544146
N-(4-aminocyclohexyl)-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119478640
N-(2-amino-1-cyclopropylethyl)-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119617320
2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 66819117

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate (CID 56557657) is ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate is CCOC(=O)NCCNC(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1.
What is the InChIKey of ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate?
The InChIKey is KVDIHOLUMNUWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-3-26-18(25)21-9-8-20-16(24)15-10-12-11(2)22-23(17(12)27-15)14-7-5-4-6-13(14)19/h4-7,10H,3,8-9H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate?
ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate has a molecular weight of 406.90 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 56557657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).