2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C26H24N4O3S — CID 163282193

IUPAC2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1csc2ccn(Cc3cnc(-c4ccccc4)nc3)c12
InChIInChI=1S/C26H24N4O3S/c31-24(29-19-10-26(11-19)8-18(9-26)25(32)33)20-15-34-21-6-7-30(22(20)21)14-16-12-27-23(28-13-16)17-4-2-1-3-5-17/h1-7,12-13,15,18-19H,8-11,14H2,(H,29,31)(H,32,33)
InChIKeyYOVQSHKZXLQCFZ-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.58
Rot. Bonds6

About 2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 163282193) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID163282193
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1csc2ccn(Cc3cnc(-c4ccccc4)nc3)c12
InChIInChI=1S/C26H24N4O3S/c31-24(29-19-10-26(11-19)8-18(9-26)25(32)33)20-15-34-21-6-7-30(22(20)21)14-16-12-27-23(28-13-16)17-4-2-1-3-5-17/h1-7,12-13,15,18-19H,8-11,14H2,(H,29,31)(H,32,33)
InChIKeyYOVQSHKZXLQCFZ-UHFFFAOYSA-N
XLogP4.58
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 163282193) is 2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1csc2ccn(Cc3cnc(-c4ccccc4)nc3)c12.
What is the InChIKey of 2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is YOVQSHKZXLQCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c31-24(29-19-10-26(11-19)8-18(9-26)25(32)33)20-15-34-21-6-7-30(22(20)21)14-16-12-27-23(28-13-16)17-4-2-1-3-5-17/h1-7,12-13,15,18-19H,8-11,14H2,(H,29,31)(H,32,33).
What are the key properties of 2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 472.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-phenylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 163282193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).