N-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide

C26H25N3O2S2 — CID 68840683

IUPACN-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
InChIInChI=1S/C26H25N3O2S2/c1-17(30)27-16-15-18-9-5-7-13-21(18)33-26-28-24-23(20-12-6-8-14-22(20)32-24)25(31)29(26)19-10-3-2-4-11-19/h2-5,7,9-11,13H,6,8,12,14-16H2,1H3,(H,27,30)
InChIKeyVWXAEROAUIPACO-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.16
Rot. Bonds6

About N-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide

N-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide (PubChem CID 68840683) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide
PubChem CID68840683
Molecular FormulaC26H25N3O2S2
Molecular Weight475.64 g/mol
Exact Mass475.14
IUPAC NameN-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
InChIInChI=1S/C26H25N3O2S2/c1-17(30)27-16-15-18-9-5-7-13-21(18)33-26-28-24-23(20-12-6-8-14-22(20)32-24)25(31)29(26)19-10-3-2-4-11-19/h2-5,7,9-11,13H,6,8,12,14-16H2,1H3,(H,27,30)
InChIKeyVWXAEROAUIPACO-UHFFFAOYSA-N
XLogP5.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide (CID 68840683) is N-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccccc1Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3.
What is the InChIKey of N-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide?
The InChIKey is VWXAEROAUIPACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c1-17(30)27-16-15-18-9-5-7-13-21(18)33-26-28-24-23(20-12-6-8-14-22(20)32-24)25(31)29(26)19-10-3-2-4-11-19/h2-5,7,9-11,13H,6,8,12,14-16H2,1H3,(H,27,30).
What are the key properties of N-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide?
N-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide has a molecular weight of 475.64 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 68840683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).