1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone

C21H11ClFN3OS2 — CID 57402380

IUPAC1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESO=C(c1cc2ccccc2s1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C21H11ClFN3OS2/c22-14-8-12(5-6-15(14)23)26-20-13-9-18(29-21(13)25-10-24-20)19(27)17-7-11-3-1-2-4-16(11)28-17/h1-10H,(H,24,25,26)
InChIKeyKFCRTTVBDHATAJ-UHFFFAOYSA-N
MW439.92 g/mol
LogP6.67
Rot. Bonds4

About 1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone

1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 57402380) has the molecular formula C21H11ClFN3OS2 and a molecular weight of 439.92 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID57402380
Molecular FormulaC21H11ClFN3OS2
Molecular Weight439.92 g/mol
Exact Mass439.00
IUPAC Name1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESO=C(c1cc2ccccc2s1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C21H11ClFN3OS2/c22-14-8-12(5-6-15(14)23)26-20-13-9-18(29-21(13)25-10-24-20)19(27)17-7-11-3-1-2-4-16(11)28-17/h1-10H,(H,24,25,26)
InChIKeyKFCRTTVBDHATAJ-UHFFFAOYSA-N
XLogP6.67
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone (CID 57402380) is 1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone is O=C(c1cc2ccccc2s1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of 1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is KFCRTTVBDHATAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClFN3OS2/c22-14-8-12(5-6-15(14)23)26-20-13-9-18(29-21(13)25-10-24-20)19(27)17-7-11-3-1-2-4-16(11)28-17/h1-10H,(H,24,25,26).
What are the key properties of 1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone?
1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 439.92 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 57402380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).