1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea

C23H24F2N4O2S2 — CID 126577130

IUPAC1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea
SMILESCC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCNC3)sc2c1CCC(F)(F)C2
InChIInChI=1S/C23H24F2N4O2S2/c1-13(30)19-15-4-6-23(24,25)10-17(15)32-20(19)28-22(31)27-11-16-14-5-7-26-12-18(14)33-21(16)29-8-2-3-9-29/h2-3,8-9,26H,4-7,10-12H2,1H3,(H2,27,28,31)
InChIKeyPGBYJKKSFPXTGZ-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.89
Rot. Bonds5

About 1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea

1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea (PubChem CID 126577130) has the molecular formula C23H24F2N4O2S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea
PubChem CID126577130
Molecular FormulaC23H24F2N4O2S2
Molecular Weight490.60 g/mol
Exact Mass490.13
IUPAC Name1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea
SMILESCC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCNC3)sc2c1CCC(F)(F)C2
InChIInChI=1S/C23H24F2N4O2S2/c1-13(30)19-15-4-6-23(24,25)10-17(15)32-20(19)28-22(31)27-11-16-14-5-7-26-12-18(14)33-21(16)29-8-2-3-9-29/h2-3,8-9,26H,4-7,10-12H2,1H3,(H2,27,28,31)
InChIKeyPGBYJKKSFPXTGZ-UHFFFAOYSA-N
XLogP4.89
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea?
The IUPAC name of 1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea (CID 126577130) is 1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea.
What is the SMILES notation for 1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea?
The canonical SMILES for 1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea is CC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCNC3)sc2c1CCC(F)(F)C2.
What is the InChIKey of 1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea?
The InChIKey is PGBYJKKSFPXTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2S2/c1-13(30)19-15-4-6-23(24,25)10-17(15)32-20(19)28-22(31)27-11-16-14-5-7-26-12-18(14)33-21(16)29-8-2-3-9-29/h2-3,8-9,26H,4-7,10-12H2,1H3,(H2,27,28,31).
What are the key properties of 1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea?
1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea has a molecular weight of 490.60 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea is sourced from PubChem (CID 126577130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).