iodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

C23H20INO5S2 — CID 170279820

IUPACiodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)OI)cc1
InChIInChI=1S/C23H20INO5S2/c1-32(28,29)18-10-8-15(9-11-18)21(26)25-22-20(23(27)30-24)19(13-31-22)17-7-6-14-4-2-3-5-16(14)12-17/h2-5,8-11,13,17H,6-7,12H2,1H3,(H,25,26)
InChIKeyZFBLJVANNVDNSW-UHFFFAOYSA-N
MW581.45 g/mol
LogP5.18
Rot. Bonds5

About iodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

iodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 170279820) has the molecular formula C23H20INO5S2 and a molecular weight of 581.45 g/mol. Its IUPAC name is iodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameiodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
PubChem CID170279820
Molecular FormulaC23H20INO5S2
Molecular Weight581.45 g/mol
Exact Mass580.98
IUPAC Nameiodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)OI)cc1
InChIInChI=1S/C23H20INO5S2/c1-32(28,29)18-10-8-15(9-11-18)21(26)25-22-20(23(27)30-24)19(13-31-22)17-7-6-14-4-2-3-5-16(14)12-17/h2-5,8-11,13,17H,6-7,12H2,1H3,(H,25,26)
InChIKeyZFBLJVANNVDNSW-UHFFFAOYSA-N
XLogP5.18
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The IUPAC name of iodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 170279820) is iodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for iodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The canonical SMILES for iodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is CS(=O)(=O)c1ccc(C(=O)Nc2scc(C3CCc4ccccc4C3)c2C(=O)OI)cc1.
What is the InChIKey of iodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The InChIKey is ZFBLJVANNVDNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20INO5S2/c1-32(28,29)18-10-8-15(9-11-18)21(26)25-22-20(23(27)30-24)19(13-31-22)17-7-6-14-4-2-3-5-16(14)12-17/h2-5,8-11,13,17H,6-7,12H2,1H3,(H,25,26).
What are the key properties of iodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
iodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 581.45 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 2-[(4-methylsulfonylbenzoyl)amino]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 170279820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).