N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide

C20H17N5O3S — CID 127042130

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide
SMILESC[C@H](NC(=O)c1n[nH]c2cc(NC(=O)c3cc4ccccc4s3)ccc12)C(N)=O
InChIInChI=1S/C20H17N5O3S/c1-10(18(21)26)22-20(28)17-13-7-6-12(9-14(13)24-25-17)23-19(27)16-8-11-4-2-3-5-15(11)29-16/h2-10H,1H3,(H2,21,26)(H,22,28)(H,23,27)(H,24,25)/t10-/m0/s1
InChIKeyGNBDGKWFIXVADM-JTQLQIEISA-N
MW407.46 g/mol
LogP2.63
Rot. Bonds5

About N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide (PubChem CID 127042130) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide
PubChem CID127042130
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide
SMILESC[C@H](NC(=O)c1n[nH]c2cc(NC(=O)c3cc4ccccc4s3)ccc12)C(N)=O
InChIInChI=1S/C20H17N5O3S/c1-10(18(21)26)22-20(28)17-13-7-6-12(9-14(13)24-25-17)23-19(27)16-8-11-4-2-3-5-15(11)29-16/h2-10H,1H3,(H2,21,26)(H,22,28)(H,23,27)(H,24,25)/t10-/m0/s1
InChIKeyGNBDGKWFIXVADM-JTQLQIEISA-N
XLogP2.63
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide (CID 127042130) is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide is C[C@H](NC(=O)c1n[nH]c2cc(NC(=O)c3cc4ccccc4s3)ccc12)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide?
The InChIKey is GNBDGKWFIXVADM-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-10(18(21)26)22-20(28)17-13-7-6-12(9-14(13)24-25-17)23-19(27)16-8-11-4-2-3-5-15(11)29-16/h2-10H,1H3,(H2,21,26)(H,22,28)(H,23,27)(H,24,25)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide has a molecular weight of 407.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(1-benzothiophene-2-carbonylamino)-1H-indazole-3-carboxamide is sourced from PubChem (CID 127042130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).