2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid

C21H20N4O4S3 — CID 87535582

IUPAC2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid
SMILESCCC(C(=O)O)C1CN=C(c2cc3cccc(N(CC#N)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C21H20N4O4S3/c1-2-14(21(26)27)17-12-23-20(31-17)15-11-13-5-3-6-16(19(13)24-15)25(9-8-22)32(28,29)18-7-4-10-30-18/h3-7,10-11,14,17,24H,2,9,12H2,1H3,(H,26,27)
InChIKeyYDRNWMHDPVJVJC-UHFFFAOYSA-N
MW488.62 g/mol
LogP3.92
Rot. Bonds8

About 2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid

2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid (PubChem CID 87535582) has the molecular formula C21H20N4O4S3 and a molecular weight of 488.62 g/mol. Its IUPAC name is 2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid
PubChem CID87535582
Molecular FormulaC21H20N4O4S3
Molecular Weight488.62 g/mol
Exact Mass488.06
IUPAC Name2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid
SMILESCCC(C(=O)O)C1CN=C(c2cc3cccc(N(CC#N)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C21H20N4O4S3/c1-2-14(21(26)27)17-12-23-20(31-17)15-11-13-5-3-6-16(19(13)24-15)25(9-8-22)32(28,29)18-7-4-10-30-18/h3-7,10-11,14,17,24H,2,9,12H2,1H3,(H,26,27)
InChIKeyYDRNWMHDPVJVJC-UHFFFAOYSA-N
XLogP3.92
TPSA126.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid (CID 87535582) is 2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid is CCC(C(=O)O)C1CN=C(c2cc3cccc(N(CC#N)S(=O)(=O)c4cccs4)c3[nH]2)S1.
What is the InChIKey of 2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is YDRNWMHDPVJVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S3/c1-2-14(21(26)27)17-12-23-20(31-17)15-11-13-5-3-6-16(19(13)24-15)25(9-8-22)32(28,29)18-7-4-10-30-18/h3-7,10-11,14,17,24H,2,9,12H2,1H3,(H,26,27).
What are the key properties of 2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid?
2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 488.62 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-[cyanomethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 87535582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).