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

C21H21F2N3O3S2 — CID 3926052

IUPACN-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H21F2N3O3S2/c1-2-26-19(28)17-14-5-3-4-6-15(14)31-18(17)25-21(26)30-11-16(27)24-12-7-9-13(10-8-12)29-20(22)23/h7-10,20H,2-6,11H2,1H3,(H,24,27)
InChIKeyHNTUJZJCWZULOK-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.69
Rot. Bonds7

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

N-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3926052) has the molecular formula C21H21F2N3O3S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID3926052
Molecular FormulaC21H21F2N3O3S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H21F2N3O3S2/c1-2-26-19(28)17-14-5-3-4-6-15(14)31-18(17)25-21(26)30-11-16(27)24-12-7-9-13(10-8-12)29-20(22)23/h7-10,20H,2-6,11H2,1H3,(H,24,27)
InChIKeyHNTUJZJCWZULOK-UHFFFAOYSA-N
XLogP4.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3976724
N-[4-(difluoromethoxy)phenyl]-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 3928332
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 4212356
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3865107
N-(2,6-dichlorophenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3572376
N-(4-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1384585
methyl 4-[[2-[[11-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzoate
CID 3173162
N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 3170025
2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4303075
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 35773369
2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 155813784
2-[[2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16570259

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 3926052) is N-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is HNTUJZJCWZULOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S2/c1-2-26-19(28)17-14-5-3-4-6-15(14)31-18(17)25-21(26)30-11-16(27)24-12-7-9-13(10-8-12)29-20(22)23/h7-10,20H,2-6,11H2,1H3,(H,24,27).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 465.55 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3926052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).