1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea

C27H24N6OS — CID 69472652

IUPAC1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(-c2cc3c(Nc4ccc5[nH]ccc5c4)c(C#N)cnc3s2)cc1
InChIInChI=1S/C27H24N6OS/c1-2-3-11-30-27(34)33-20-6-4-17(5-7-20)24-14-22-25(19(15-28)16-31-26(22)35-24)32-21-8-9-23-18(13-21)10-12-29-23/h4-10,12-14,16,29H,2-3,11H2,1H3,(H,31,32)(H2,30,33,34)
InChIKeyJXCSXERPYADKKN-UHFFFAOYSA-N
MW480.60 g/mol
LogP6.98
Rot. Bonds7

About 1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea

1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea (PubChem CID 69472652) has the molecular formula C27H24N6OS and a molecular weight of 480.60 g/mol. Its IUPAC name is 1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea
PubChem CID69472652
Molecular FormulaC27H24N6OS
Molecular Weight480.60 g/mol
Exact Mass480.17
IUPAC Name1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(-c2cc3c(Nc4ccc5[nH]ccc5c4)c(C#N)cnc3s2)cc1
InChIInChI=1S/C27H24N6OS/c1-2-3-11-30-27(34)33-20-6-4-17(5-7-20)24-14-22-25(19(15-28)16-31-26(22)35-24)32-21-8-9-23-18(13-21)10-12-29-23/h4-10,12-14,16,29H,2-3,11H2,1H3,(H,31,32)(H2,30,33,34)
InChIKeyJXCSXERPYADKKN-UHFFFAOYSA-N
XLogP6.98
TPSA105.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

4-(1H-indol-5-ylamino)-2-(1-phenylethenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 69478244
2-buta-1,3-dienyl-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
CID 90723877
2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
CID 86611805
4-(1H-indol-5-ylamino)-2-(2-pyridin-4-ylethynyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 69251559
4-(1H-indol-5-ylamino)-2-[2-(3-methoxyphenyl)ethenyl]thieno[2,3-b]pyridine-5-carbonitrile
CID 69472392
2-[[4-[4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]methylamino]ethanol
CID 91298049
1-(1H-indol-6-yl)-3-pentylurea
CID 155412349
4-[(4-methyl-1H-indol-5-yl)amino]-2-naphthalen-1-ylthieno[2,3-b]pyridine-5-carbonitrile
CID 69474182
1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
CID 175807595
4-(1H-indol-4-ylmethylamino)-2-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 69473608
5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-N-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 69472191
tert-butyl 4-[5-cyano-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709975

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea?
The IUPAC name of 1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea (CID 69472652) is 1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea?
The canonical SMILES for 1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea is CCCCNC(=O)Nc1ccc(-c2cc3c(Nc4ccc5[nH]ccc5c4)c(C#N)cnc3s2)cc1.
What is the InChIKey of 1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea?
The InChIKey is JXCSXERPYADKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6OS/c1-2-3-11-30-27(34)33-20-6-4-17(5-7-20)24-14-22-25(19(15-28)16-31-26(22)35-24)32-21-8-9-23-18(13-21)10-12-29-23/h4-10,12-14,16,29H,2-3,11H2,1H3,(H,31,32)(H2,30,33,34).
What are the key properties of 1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea?
1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea has a molecular weight of 480.60 g/mol, XLogP of 6.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea is sourced from PubChem (CID 69472652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).