3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C30H26N4O2S2 — CID 98095425

IUPAC3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccccc3SCC(=O)N3c4ccccc4C[C@@H]3C)cc12
InChIInChI=1S/C30H26N4O2S2/c1-19-16-21-10-6-8-14-25(21)33(19)28(35)18-37-26-15-9-7-13-24(26)31-29(36)27-17-23-20(2)32-34(30(23)38-27)22-11-4-3-5-12-22/h3-15,17,19H,16,18H2,1-2H3,(H,31,36)/t19-/m0/s1
InChIKeyPOTXBADQBOYDOS-IBGZPJMESA-N
MW538.70 g/mol
LogP6.72
Rot. Bonds6

About 3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 98095425) has the molecular formula C30H26N4O2S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID98095425
Molecular FormulaC30H26N4O2S2
Molecular Weight538.70 g/mol
Exact Mass538.15
IUPAC Name3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccccc3SCC(=O)N3c4ccccc4C[C@@H]3C)cc12
InChIInChI=1S/C30H26N4O2S2/c1-19-16-21-10-6-8-14-25(21)33(19)28(35)18-37-26-15-9-7-13-24(26)31-29(36)27-17-23-20(2)32-34(30(23)38-27)22-11-4-3-5-12-22/h3-15,17,19H,16,18H2,1-2H3,(H,31,36)/t19-/m0/s1
InChIKeyPOTXBADQBOYDOS-IBGZPJMESA-N
XLogP6.72
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
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CID 66819615
N-(2-ethylphenyl)-3-methyl-1-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 2006111
3-methyl-1-phenyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096780
dimethyl-[(2R)-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-phenylethyl]azanium
CID 8936421
[4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexyl]carbamic acid
CID 66819242
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42493339
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CID 42493337
3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3134145
N-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
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3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
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3-methyl-1-phenyl-N-(4-piperazin-1-ylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 98095425) is 3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccccc3SCC(=O)N3c4ccccc4C[C@@H]3C)cc12.
What is the InChIKey of 3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is POTXBADQBOYDOS-IBGZPJMESA-N. The full InChI is InChI=1S/C30H26N4O2S2/c1-19-16-21-10-6-8-14-25(21)33(19)28(35)18-37-26-15-9-7-13-24(26)31-29(36)27-17-23-20(2)32-34(30(23)38-27)22-11-4-3-5-12-22/h3-15,17,19H,16,18H2,1-2H3,(H,31,36)/t19-/m0/s1.
What are the key properties of 3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 538.70 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylphenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 98095425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).