[carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate

C18H19N5O4S — CID 89437742

IUPAC[carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate
SMILESCC(=O)ON(CCNC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)C(N)=O
InChIInChI=1S/C18H19N5O4S/c1-11-14-10-15(16(25)20-8-9-22(18(19)26)27-12(2)24)28-17(14)23(21-11)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H2,19,26)(H,20,25)
InChIKeyCRRWUQDNJFDDDC-UHFFFAOYSA-N
MW401.45 g/mol
LogP1.98
Rot. Bonds5

About [carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate

[carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate (PubChem CID 89437742) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is [carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate.

Molecular Properties

Compound Name[carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate
PubChem CID89437742
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name[carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate
SMILESCC(=O)ON(CCNC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)C(N)=O
InChIInChI=1S/C18H19N5O4S/c1-11-14-10-15(16(25)20-8-9-22(18(19)26)27-12(2)24)28-17(14)23(21-11)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H2,19,26)(H,20,25)
InChIKeyCRRWUQDNJFDDDC-UHFFFAOYSA-N
XLogP1.98
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 66819117
3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3134145
N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 78781187
N-[2-(ethylamino)ethyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 119505833
N-(2-amino-2-methylpropyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 119626981
N-[3-[ethyl(methylsulfonyl)amino]propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 52718736
diethyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]azanium
CID 9315070
N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 27744208
N-(3-butoxypropyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 27682809
N-[2-(4-methoxyphenyl)ethyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2355904
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
N-[2-[benzyl(ethyl)amino]ethyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53020512

Frequently Asked Questions

What is the IUPAC name of [carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate?
The IUPAC name of [carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate (CID 89437742) is [carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate.
What is the SMILES notation for [carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate?
The canonical SMILES for [carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate is CC(=O)ON(CCNC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1)C(N)=O.
What is the InChIKey of [carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate?
The InChIKey is CRRWUQDNJFDDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-11-14-10-15(16(25)20-8-9-22(18(19)26)27-12(2)24)28-17(14)23(21-11)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H2,19,26)(H,20,25).
What are the key properties of [carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate?
[carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate has a molecular weight of 401.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamoyl-[2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethyl]amino] acetate is sourced from PubChem (CID 89437742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).