2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H31N5O2S — CID 52943768

IUPAC2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C
InChIInChI=1S/C21H31N5O2S/c1-5-23-10-13-11-26(25-18(13)21(2,3)4)12-16(27)24-20-17(19(22)28)14-8-6-7-9-15(14)29-20/h11,23H,5-10,12H2,1-4H3,(H2,22,28)(H,24,27)
InChIKeyZIJDSUWMPDUJQO-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.97
Rot. Bonds7

About 2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 52943768) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID52943768
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C
InChIInChI=1S/C21H31N5O2S/c1-5-23-10-13-11-26(25-18(13)21(2,3)4)12-16(27)24-20-17(19(22)28)14-8-6-7-9-15(14)29-20/h11,23H,5-10,12H2,1-4H3,(H2,22,28)(H,24,27)
InChIKeyZIJDSUWMPDUJQO-UHFFFAOYSA-N
XLogP2.97
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 52943768) is 2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C.
What is the InChIKey of 2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZIJDSUWMPDUJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-5-23-10-13-11-26(25-18(13)21(2,3)4)12-16(27)24-20-17(19(22)28)14-8-6-7-9-15(14)29-20/h11,23H,5-10,12H2,1-4H3,(H2,22,28)(H,24,27).
What are the key properties of 2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 417.58 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-tert-butyl-4-(ethylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 52943768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).