2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C25H24N2O3S — CID 162734934

IUPAC2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCc1sc2ccn(CC#Cc3ccccc3)c2c1C(=O)NC1CC2(C1)CC(C(=O)O)C2
InChIInChI=1S/C25H24N2O3S/c1-16-21(23(28)26-19-14-25(15-19)12-18(13-25)24(29)30)22-20(31-16)9-11-27(22)10-5-8-17-6-3-2-4-7-17/h2-4,6-7,9,11,18-19H,10,12-15H2,1H3,(H,26,28)(H,29,30)
InChIKeyBOONFIQIOFLQIF-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.44
Rot. Bonds4

About 2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 162734934) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID162734934
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCc1sc2ccn(CC#Cc3ccccc3)c2c1C(=O)NC1CC2(C1)CC(C(=O)O)C2
InChIInChI=1S/C25H24N2O3S/c1-16-21(23(28)26-19-14-25(15-19)12-18(13-25)24(29)30)22-20(31-16)9-11-27(22)10-5-8-17-6-3-2-4-7-17/h2-4,6-7,9,11,18-19H,10,12-15H2,1H3,(H,26,28)(H,29,30)
InChIKeyBOONFIQIOFLQIF-UHFFFAOYSA-N
XLogP4.44
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 162734934) is 2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is Cc1sc2ccn(CC#Cc3ccccc3)c2c1C(=O)NC1CC2(C1)CC(C(=O)O)C2.
What is the InChIKey of 2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is BOONFIQIOFLQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-16-21(23(28)26-19-14-25(15-19)12-18(13-25)24(29)30)22-20(31-16)9-11-27(22)10-5-8-17-6-3-2-4-7-17/h2-4,6-7,9,11,18-19H,10,12-15H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 432.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-4-(3-phenylprop-2-ynyl)thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 162734934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).