1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C27H28N4O3S — CID 112836160

IUPAC1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)NC(C)c3ccc(OCC(=O)NC4CC4)cc3)cc12
InChIInChI=1S/C27H28N4O3S/c1-17(20-8-12-22(13-9-20)34-16-25(32)29-21-10-11-21)28-26(33)24-14-23-18(2)30-31(27(23)35-24)15-19-6-4-3-5-7-19/h3-9,12-14,17,21H,10-11,15-16H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyNHHIUBVELNAQOV-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.60
Rot. Bonds9

About 1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 112836160) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID112836160
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)NC(C)c3ccc(OCC(=O)NC4CC4)cc3)cc12
InChIInChI=1S/C27H28N4O3S/c1-17(20-8-12-22(13-9-20)34-16-25(32)29-21-10-11-21)28-26(33)24-14-23-18(2)30-31(27(23)35-24)15-19-6-4-3-5-7-19/h3-9,12-14,17,21H,10-11,15-16H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyNHHIUBVELNAQOV-UHFFFAOYSA-N
XLogP4.60
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962993
2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-cyclopropylacetic acid
CID 120521214
2-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]-3-cyclopropylpropanoic acid
CID 120535877
1-benzyl-N-[4-(2-methoxyethoxy)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112821607
1-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8935218
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797
1-[(4-chlorophenyl)methyl]-3-methyl-N-(1-pyridin-2-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 112758871
1-benzyl-3-methyl-N-(2-methylpiperidin-4-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 120598947
N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55702940
1-benzyl-3-methyl-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 8885648
1-benzyl-N-cyclopentyl-N-cyclopropyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112818382
N-[1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 112822529

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 112836160) is 1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccccc2)c2sc(C(=O)NC(C)c3ccc(OCC(=O)NC4CC4)cc3)cc12.
What is the InChIKey of 1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is NHHIUBVELNAQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-17(20-8-12-22(13-9-20)34-16-25(32)29-21-10-11-21)28-26(33)24-14-23-18(2)30-31(27(23)35-24)15-19-6-4-3-5-7-19/h3-9,12-14,17,21H,10-11,15-16H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of 1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 112836160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).