[2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea

C21H23N3O3S — CID 87455390

IUPAC[2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea
SMILESCCCCCc1cccc(NC(N)=S)c1C(=O)c1oc2cccnc2c1OC
InChIInChI=1S/C21H23N3O3S/c1-3-4-5-8-13-9-6-10-14(24-21(22)28)16(13)18(25)20-19(26-2)17-15(27-20)11-7-12-23-17/h6-7,9-12H,3-5,8H2,1-2H3,(H3,22,24,28)
InChIKeyKULWKLZGQMKSNW-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.46
Rot. Bonds8

About [2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea

[2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea (PubChem CID 87455390) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea.

Molecular Properties

Compound Name[2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea
PubChem CID87455390
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea
SMILESCCCCCc1cccc(NC(N)=S)c1C(=O)c1oc2cccnc2c1OC
InChIInChI=1S/C21H23N3O3S/c1-3-4-5-8-13-9-6-10-14(24-21(22)28)16(13)18(25)20-19(26-2)17-15(27-20)11-7-12-23-17/h6-7,9-12H,3-5,8H2,1-2H3,(H3,22,24,28)
InChIKeyKULWKLZGQMKSNW-UHFFFAOYSA-N
XLogP4.46
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea
CID 87457947
3-methoxyfuro[3,2-b]pyridine-2-carbohydrazide
CID 58763037
[2-(furo[2,3-b]pyridine-2-carbonyl)-3-pentoxyphenyl]thiourea
CID 87458314
2-ethyl-N-quinolin-8-ylundecanamide
CID 72712401
2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid
CID 19845780
[2,3-di(nonyl)phenyl]urea
CID 175243703
2-hydroxy-N-methoxy-6-pentylbenzamide
CID 153372426
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
2-methoxy-3-pentylbenzoic acid
CID 67238338
2-decyl-6-methoxybenzoic acid
CID 20757679
2-(butoxycarbonylamino)-6-butylbenzoic acid
CID 19845684
3-hexyl-2-methoxybenzoic acid
CID 90189065

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea?
The IUPAC name of [2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea (CID 87455390) is [2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea.
What is the SMILES notation for [2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea?
The canonical SMILES for [2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea is CCCCCc1cccc(NC(N)=S)c1C(=O)c1oc2cccnc2c1OC.
What is the InChIKey of [2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea?
The InChIKey is KULWKLZGQMKSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-4-5-8-13-9-6-10-14(24-21(22)28)16(13)18(25)20-19(26-2)17-15(27-20)11-7-12-23-17/h6-7,9-12H,3-5,8H2,1-2H3,(H3,22,24,28).
What are the key properties of [2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea?
[2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea has a molecular weight of 397.50 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyfuro[3,2-b]pyridine-2-carbonyl)-3-pentylphenyl]thiourea is sourced from PubChem (CID 87455390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).