2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine

C22H22N4S — CID 45140007

IUPAC2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESc1cc(-c2cc3ccc(C4=NCCCN4)cc3s2)ccc1C1=NCCCN1
InChIInChI=1S/C22H22N4S/c1-9-23-21(24-10-1)16-5-3-15(4-6-16)19-13-17-7-8-18(14-20(17)27-19)22-25-11-2-12-26-22/h3-8,13-14H,1-2,9-12H2,(H,23,24)(H,25,26)
InChIKeyFPBFJRDITBPIKQ-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.05
Rot. Bonds3

About 2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine

2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 45140007) has the molecular formula C22H22N4S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID45140007
Molecular FormulaC22H22N4S
Molecular Weight374.51 g/mol
Exact Mass374.16
IUPAC Name2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESc1cc(-c2cc3ccc(C4=NCCCN4)cc3s2)ccc1C1=NCCCN1
InChIInChI=1S/C22H22N4S/c1-9-23-21(24-10-1)16-5-3-15(4-6-16)19-13-17-7-8-18(14-20(17)27-19)22-25-11-2-12-26-22/h3-8,13-14H,1-2,9-12H2,(H,23,24)(H,25,26)
InChIKeyFPBFJRDITBPIKQ-UHFFFAOYSA-N
XLogP4.05
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Amidinophenyl)benzo(b)thiophene-6-carboxamidine
CID 145768
9-(benzothiophen-2-yl)-3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine
CID 71454948
1H-Imidazole, 4,5-dihydro-2-(4-(6-(4,5-dihydro-1H-imidazol-2-yl)benzo(b)thien-2-yl)phenyl)-
CID 206023
1H-Imidazole, 4,5-dihydro-2-(4-(5-(4,5-dihydro-1H-imidazol-2-yl)benzo(b)thien-2-yl)phenyl)-
CID 439132
2-[8-(4,5-dihydro-1H-imidazol-2-yl)dibenzothiophen-2-yl]-4,5-dihydro-1H-imidazole
CID 464124
N3,N7-diisopropyldibenzothiophene-3,7-dicarboxamidine
CID 469566
2-[4-[(E)-2-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]ethenyl]phenyl]-4,5-dihydro-1H-imidazole
CID 5478798
4-[5-(4,5-dihydro-1H-imidazol-2-yl)benzothiophen-2-yl]benzamidine
CID 3010571
2-(1-benzothiophen-2-yl)-4,5-dihydro-1H-imidazole;hydrochloride
CID 45262620
2-[4-[5-(2,5-dihydro-1H-imidazol-4-yl)-1-benzothiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazole
CID 90655713
2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride
CID 90680394
2-[4-[5-[4-(1,4,5,6-Tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride
CID 90680395

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 45140007) is 2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine is c1cc(-c2cc3ccc(C4=NCCCN4)cc3s2)ccc1C1=NCCCN1.
What is the InChIKey of 2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is FPBFJRDITBPIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4S/c1-9-23-21(24-10-1)16-5-3-15(4-6-16)19-13-17-7-8-18(14-20(17)27-19)22-25-11-2-12-26-22/h3-8,13-14H,1-2,9-12H2,(H,23,24)(H,25,26).
What are the key properties of 2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 374.51 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzothiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 45140007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).