N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C25H25FN4O3S2 — CID 3634812

IUPACN-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)Nc1ccc(F)cc1
InChIInChI=1S/C25H25FN4O3S2/c26-17-6-8-18(9-7-17)27-21(31)16-34-25-28-22-19-4-1-2-5-20(19)35-23(22)24(32)30(25)11-3-10-29-12-14-33-15-13-29/h1-2,4-9H,3,10-16H2,(H,27,31)
InChIKeySJJYLIWIZRAMFF-UHFFFAOYSA-N
MW512.63 g/mol
LogP4.20
Rot. Bonds8

About N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3634812) has the molecular formula C25H25FN4O3S2 and a molecular weight of 512.63 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID3634812
Molecular FormulaC25H25FN4O3S2
Molecular Weight512.63 g/mol
Exact Mass512.14
IUPAC NameN-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)Nc1ccc(F)cc1
InChIInChI=1S/C25H25FN4O3S2/c26-17-6-8-18(9-7-17)27-21(31)16-34-25-28-22-19-4-1-2-5-20(19)35-23(22)24(32)30(25)11-3-10-29-12-14-33-15-13-29/h1-2,4-9H,3,10-16H2,(H,27,31)
InChIKeySJJYLIWIZRAMFF-UHFFFAOYSA-N
XLogP4.20
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-morpholin-4-ylpropyl)-2-phenacylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3635108
N-(4-methoxyphenyl)-2-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3634809
2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 18559111
N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3627224
N-(1,3-benzodioxol-5-yl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2125175
N-(2-methoxyphenyl)-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3505516
2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide
CID 3586874
2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3503330
2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4208311
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2087616
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 29154591
4-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)butanamide
CID 46256367

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 3634812) is N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is SJJYLIWIZRAMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S2/c26-17-6-8-18(9-7-17)27-21(31)16-34-25-28-22-19-4-1-2-5-20(19)35-23(22)24(32)30(25)11-3-10-29-12-14-33-15-13-29/h1-2,4-9H,3,10-16H2,(H,27,31).
What are the key properties of N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 512.63 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[3-(3-morpholin-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3634812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).