[5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid

C14H12N4O3S — CID 129204227

IUPAC[5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid
SMILESO=C(O)NC(=O)Nc1csc(Cn2ccc3ncccc32)c1
InChIInChI=1S/C14H12N4O3S/c19-13(17-14(20)21)16-9-6-10(22-8-9)7-18-5-3-11-12(18)2-1-4-15-11/h1-6,8H,7H2,(H,20,21)(H2,16,17,19)
InChIKeyNPZSDYVGGLUTEJ-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.95
Rot. Bonds3

About [5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid

[5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid (PubChem CID 129204227) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is [5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid.

Molecular Properties

Compound Name[5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid
PubChem CID129204227
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name[5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid
SMILESO=C(O)NC(=O)Nc1csc(Cn2ccc3ncccc32)c1
InChIInChI=1S/C14H12N4O3S/c19-13(17-14(20)21)16-9-6-10(22-8-9)7-18-5-3-11-12(18)2-1-4-15-11/h1-6,8H,7H2,(H,20,21)(H2,16,17,19)
InChIKeyNPZSDYVGGLUTEJ-UHFFFAOYSA-N
XLogP2.95
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid
CID 129204289
1-(2-phenylethyl)pyrrolo[3,2-b]pyridine
CID 67260198
[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid
CID 155710915
tert-butyl 2-pyrrolo[3,2-b]pyridin-1-ylacetate
CID 135080166
1-(2,2-difluoroethyl)pyrrolo[3,2-b]pyridine
CID 139615824
5-(5-chlorothiophen-2-yl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-1,2-oxazole
CID 141101479
pyrrolo[3,2-b]pyridine-1-carboxamide
CID 89303380
1-hydroxypyrrolo[3,2-b]pyridine
CID 22988006
1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride
CID 68749234
1-(imidazo[2,1-b][1,3]thiazol-3-ylmethyl)-3-phenylurea
CID 110874729
1-iodopyrrolo[3,2-b]pyridine
CID 70894838
5-(benzimidazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 63378048

Frequently Asked Questions

What is the IUPAC name of [5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid?
The IUPAC name of [5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid (CID 129204227) is [5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid.
What is the SMILES notation for [5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid?
The canonical SMILES for [5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid is O=C(O)NC(=O)Nc1csc(Cn2ccc3ncccc32)c1.
What is the InChIKey of [5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid?
The InChIKey is NPZSDYVGGLUTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c19-13(17-14(20)21)16-9-6-10(22-8-9)7-18-5-3-11-12(18)2-1-4-15-11/h1-6,8H,7H2,(H,20,21)(H2,16,17,19).
What are the key properties of [5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid?
[5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid has a molecular weight of 316.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(pyrrolo[3,2-b]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid is sourced from PubChem (CID 129204227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).