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

C20H29N5O2S — CID 46870038

IUPAC2-[[2-[3-tert-butyl-4-(methylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C
InChIInChI=1S/C20H29N5O2S/c1-20(2,3)17-12(9-22-4)10-25(24-17)11-15(26)23-19-16(18(21)27)13-7-5-6-8-14(13)28-19/h10,22H,5-9,11H2,1-4H3,(H2,21,27)(H,23,26)
InChIKeyORJNBGRVTFLPLF-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.58
Rot. Bonds6

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

2-[[2-[3-tert-butyl-4-(methylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 46870038) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[[2-[3-tert-butyl-4-(methylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[3-tert-butyl-4-(methylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID46870038
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name2-[[2-[3-tert-butyl-4-(methylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C
InChIInChI=1S/C20H29N5O2S/c1-20(2,3)17-12(9-22-4)10-25(24-17)11-15(26)23-19-16(18(21)27)13-7-5-6-8-14(13)28-19/h10,22H,5-9,11H2,1-4H3,(H2,21,27)(H,23,26)
InChIKeyORJNBGRVTFLPLF-UHFFFAOYSA-N
XLogP2.58
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.58
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-(methylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[3-tert-butyl-4-(methylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 46870038) is 2-[[2-[3-tert-butyl-4-(methylaminomethyl)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-(methylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[3-tert-butyl-4-(methylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C.
What is the InChIKey of 2-[[2-[3-tert-butyl-4-(methylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ORJNBGRVTFLPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-20(2,3)17-12(9-22-4)10-25(24-17)11-15(26)23-19-16(18(21)27)13-7-5-6-8-14(13)28-19/h10,22H,5-9,11H2,1-4H3,(H2,21,27)(H,23,26).
What are the key properties of 2-[[2-[3-tert-butyl-4-(methylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[3-tert-butyl-4-(methylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 2.58, 6 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-(methylaminomethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 46870038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).