[3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid

C25H26N4O3S — CID 69102721

IUPAC[3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(NC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C25H26N4O3S/c1-25(2,3)21(29-24(31)32)20(15-7-5-4-6-8-15)28-23(30)19-10-9-18(33-19)16-11-13-26-22-17(16)12-14-27-22/h4-14,20-21,29H,1-3H3,(H,26,27)(H,28,30)(H,31,32)
InChIKeyLEGFNVFUJRABAJ-UHFFFAOYSA-N
MW462.58 g/mol
LogP5.44
Rot. Bonds6

About [3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid

[3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid (PubChem CID 69102721) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is [3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid
PubChem CID69102721
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name[3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(NC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIInChI=1S/C25H26N4O3S/c1-25(2,3)21(29-24(31)32)20(15-7-5-4-6-8-15)28-23(30)19-10-9-18(33-19)16-11-13-26-22-17(16)12-14-27-22/h4-14,20-21,29H,1-3H3,(H,26,27)(H,28,30)(H,31,32)
InChIKeyLEGFNVFUJRABAJ-UHFFFAOYSA-N
XLogP5.44
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid?
The IUPAC name of [3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid (CID 69102721) is [3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for [3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid?
The canonical SMILES for [3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid is CC(C)(C)C(NC(=O)O)C(NC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1.
What is the InChIKey of [3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid?
The InChIKey is LEGFNVFUJRABAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-25(2,3)21(29-24(31)32)20(15-7-5-4-6-8-15)28-23(30)19-10-9-18(33-19)16-11-13-26-22-17(16)12-14-27-22/h4-14,20-21,29H,1-3H3,(H,26,27)(H,28,30)(H,31,32).
What are the key properties of [3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid?
[3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid has a molecular weight of 462.58 g/mol, XLogP of 5.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-1-phenyl-1-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carbonyl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 69102721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).