N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide

C22H22N4O3S — CID 30862726

IUPACN-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2c3c(nn2CC(=O)NCc2ccccc2)CSC3)c1
InChIInChI=1S/C22H22N4O3S/c1-29-17-9-5-8-16(10-17)22(28)24-21-18-13-30-14-19(18)25-26(21)12-20(27)23-11-15-6-3-2-4-7-15/h2-10H,11-14H2,1H3,(H,23,27)(H,24,28)
InChIKeyTWDQJQDOOCFTDM-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.21
Rot. Bonds7

About N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide

N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide (PubChem CID 30862726) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide
PubChem CID30862726
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2c3c(nn2CC(=O)NCc2ccccc2)CSC3)c1
InChIInChI=1S/C22H22N4O3S/c1-29-17-9-5-8-16(10-17)22(28)24-21-18-13-30-14-19(18)25-26(21)12-20(27)23-11-15-6-3-2-4-7-15/h2-10H,11-14H2,1H3,(H,23,27)(H,24,28)
InChIKeyTWDQJQDOOCFTDM-UHFFFAOYSA-N
XLogP3.21
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide?
The IUPAC name of N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide (CID 30862726) is N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2c3c(nn2CC(=O)NCc2ccccc2)CSC3)c1.
What is the InChIKey of N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide?
The InChIKey is TWDQJQDOOCFTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-29-17-9-5-8-16(10-17)22(28)24-21-18-13-30-14-19(18)25-26(21)12-20(27)23-11-15-6-3-2-4-7-15/h2-10H,11-14H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide?
N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide has a molecular weight of 422.51 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 30862726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).