4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid

C18H21NO3S — CID 68792292

IUPAC4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(C2CC2)csc1NC(=O)C12CC3CC1C[C@@H](C3)C2
InChIInChI=1S/C18H21NO3S/c20-16(21)14-13(11-1-2-11)8-23-15(14)19-17(22)18-6-9-3-10(7-18)5-12(18)4-9/h8-12H,1-7H2,(H,19,22)(H,20,21)/t9-,10?,12?,18?/m1/s1
InChIKeyYAVXOSRNSZZNBK-IKYPGNPHSA-N
MW331.44 g/mol
LogP4.09
Rot. Bonds4

About 4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid

4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 68792292) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID68792292
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(C2CC2)csc1NC(=O)C12CC3CC1C[C@@H](C3)C2
InChIInChI=1S/C18H21NO3S/c20-16(21)14-13(11-1-2-11)8-23-15(14)19-17(22)18-6-9-3-10(7-18)5-12(18)4-9/h8-12H,1-7H2,(H,19,22)(H,20,21)/t9-,10?,12?,18?/m1/s1
InChIKeyYAVXOSRNSZZNBK-IKYPGNPHSA-N
XLogP4.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid (CID 68792292) is 4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid is O=C(O)c1c(C2CC2)csc1NC(=O)C12CC3CC1C[C@@H](C3)C2.
What is the InChIKey of 4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is YAVXOSRNSZZNBK-IKYPGNPHSA-N. The full InChI is InChI=1S/C18H21NO3S/c20-16(21)14-13(11-1-2-11)8-23-15(14)19-17(22)18-6-9-3-10(7-18)5-12(18)4-9/h8-12H,1-7H2,(H,19,22)(H,20,21)/t9-,10?,12?,18?/m1/s1.
What are the key properties of 4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid?
4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[(5R)-tricyclo[3.3.1.03,7]nonane-3-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 68792292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).