2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde

C26H28N2O3S2 — CID 153334060

IUPAC2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde
SMILESCNc1scc(C2CCc3ccccc3C2)c1C(=O)O.O=Cc1ccc(N2CCCS2)cc1
InChIInChI=1S/C16H17NO2S.C10H11NOS/c1-17-15-14(16(18)19)13(9-20-15)12-7-6-10-4-2-3-5-11(10)8-12;12-8-9-2-4-10(5-3-9)11-6-1-7-13-11/h2-5,9,12,17H,6-8H2,1H3,(H,18,19);2-5,8H,1,6-7H2
InChIKeyPWISAEHVBAKFHT-UHFFFAOYSA-N
MW480.66 g/mol
LogP6.12
Rot. Bonds5

About 2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde

2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde (PubChem CID 153334060) has the molecular formula C26H28N2O3S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde
PubChem CID153334060
Molecular FormulaC26H28N2O3S2
Molecular Weight480.66 g/mol
Exact Mass480.15
IUPAC Name2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde
SMILESCNc1scc(C2CCc3ccccc3C2)c1C(=O)O.O=Cc1ccc(N2CCCS2)cc1
InChIInChI=1S/C16H17NO2S.C10H11NOS/c1-17-15-14(16(18)19)13(9-20-15)12-7-6-10-4-2-3-5-11(10)8-12;12-8-9-2-4-10(5-3-9)11-6-1-7-13-11/h2-5,9,12,17H,6-8H2,1H3,(H,18,19);2-5,8H,1,6-7H2
InChIKeyPWISAEHVBAKFHT-UHFFFAOYSA-N
XLogP6.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde?
The IUPAC name of 2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde (CID 153334060) is 2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde.
What is the SMILES notation for 2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde?
The canonical SMILES for 2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde is CNc1scc(C2CCc3ccccc3C2)c1C(=O)O.O=Cc1ccc(N2CCCS2)cc1.
What is the InChIKey of 2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde?
The InChIKey is PWISAEHVBAKFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S.C10H11NOS/c1-17-15-14(16(18)19)13(9-20-15)12-7-6-10-4-2-3-5-11(10)8-12;12-8-9-2-4-10(5-3-9)11-6-1-7-13-11/h2-5,9,12,17H,6-8H2,1H3,(H,18,19);2-5,8H,1,6-7H2.
What are the key properties of 2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde?
2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde has a molecular weight of 480.66 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)thiophene-3-carboxylic acid;4-(1,2-thiazolidin-2-yl)benzaldehyde is sourced from PubChem (CID 153334060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).