2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole

C18H13N9S2 — CID 141137508

IUPAC2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole
SMILESc1c[nH]c(N2NC(c3ccnnn3)=C(c3cccs3)N2c2nc3sccc3[nH]2)c1
InChIInChI=1S/C18H13N9S2/c1-4-14(19-7-1)27-24-15(11-5-8-20-25-23-11)16(13-3-2-9-28-13)26(27)18-21-12-6-10-29-17(12)22-18/h1-10,19,24H,(H,21,22)
InChIKeyRKGYIJRHVXKHGX-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.47
Rot. Bonds4

About 2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole

2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole (PubChem CID 141137508) has the molecular formula C18H13N9S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole.

Molecular Properties

Compound Name2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole
PubChem CID141137508
Molecular FormulaC18H13N9S2
Molecular Weight419.50 g/mol
Exact Mass419.07
IUPAC Name2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole
SMILESc1c[nH]c(N2NC(c3ccnnn3)=C(c3cccs3)N2c2nc3sccc3[nH]2)c1
InChIInChI=1S/C18H13N9S2/c1-4-14(19-7-1)27-24-15(11-5-8-20-25-23-11)16(13-3-2-9-28-13)26(27)18-21-12-6-10-29-17(12)22-18/h1-10,19,24H,(H,21,22)
InChIKeyRKGYIJRHVXKHGX-UHFFFAOYSA-N
XLogP3.47
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

US8754233, (4-Benzothiazol-2-yl-1H-pyrazol-3-yl)-[2-(1H-imidazol-4-yl)-ethyl]-amine
CID 66768033
N-(2-(2-(1H-benzo[d]imidazol-2-ylamino)thiazol-5-yl)ethyl)thieno[3,2-d]pyrimidin-4-amine
CID 46883054
5-(3-Pyridinyl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole
CID 135908065
5-(1-phenyl-1H-pyrazol-4-yl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole
CID 135966197
2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[2,3-d]imidazole
CID 17994089
1-(1H-pyrazol-5-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
CID 57886686
7-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-6-methylpyrazolo[5,1-b][1,3]thiazole
CID 58094765
5-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-1H-thieno[2,3-d]pyrazole
CID 68355567
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 69068468
5-methyl-2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[2,3-d]imidazole
CID 69796442
N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[1-(1,3-thiazol-4-yl)ethenyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 89083230
N-(1-propan-2-ylpyrazol-4-yl)-5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 90104664

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole?
The IUPAC name of 2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole (CID 141137508) is 2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole.
What is the SMILES notation for 2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole?
The canonical SMILES for 2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole is c1c[nH]c(N2NC(c3ccnnn3)=C(c3cccs3)N2c2nc3sccc3[nH]2)c1.
What is the InChIKey of 2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole?
The InChIKey is RKGYIJRHVXKHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N9S2/c1-4-14(19-7-1)27-24-15(11-5-8-20-25-23-11)16(13-3-2-9-28-13)26(27)18-21-12-6-10-29-17(12)22-18/h1-10,19,24H,(H,21,22).
What are the key properties of 2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole?
2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole has a molecular weight of 419.50 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(triazin-4-yl)-1H-triazol-3-yl]-1H-thieno[2,3-d]imidazole is sourced from PubChem (CID 141137508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).