N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C19H20N4O3S3 — CID 42126743

IUPACN-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2nc3ccccc3s2)nc2c(c1=O)S[C@@H](C)C2
InChIInChI=1S/C19H20N4O3S3/c1-11-9-13-16(28-11)17(25)23(7-8-26-2)19(21-13)27-10-15(24)22-18-20-12-5-3-4-6-14(12)29-18/h3-6,11H,7-10H2,1-2H3,(H,20,22,24)/t11-/m0/s1
InChIKeyGXRRZRQXODVCOR-NSHDSACASA-N
MW448.60 g/mol
LogP3.27
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 42126743) has the molecular formula C19H20N4O3S3 and a molecular weight of 448.60 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID42126743
Molecular FormulaC19H20N4O3S3
Molecular Weight448.60 g/mol
Exact Mass448.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2nc3ccccc3s2)nc2c(c1=O)S[C@@H](C)C2
InChIInChI=1S/C19H20N4O3S3/c1-11-9-13-16(28-11)17(25)23(7-8-26-2)19(21-13)27-10-15(24)22-18-20-12-5-3-4-6-14(12)29-18/h3-6,11H,7-10H2,1-2H3,(H,20,22,24)/t11-/m0/s1
InChIKeyGXRRZRQXODVCOR-NSHDSACASA-N
XLogP3.27
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7100937
2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 42126723
2-[[(6R)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 42126764
2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 42126820
N-(4-ethoxyphenyl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42126735
N-(4-butylphenyl)-2-[[3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3317505
(6R)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7101189
(6S)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7101190
2-[[(6S)-3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 7101007
2-[[(6S)-3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7101013
N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3638603
N-benzyl-2-[[(6R)-6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42126874

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 42126743) is N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)Nc2nc3ccccc3s2)nc2c(c1=O)S[C@@H](C)C2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is GXRRZRQXODVCOR-NSHDSACASA-N. The full InChI is InChI=1S/C19H20N4O3S3/c1-11-9-13-16(28-11)17(25)23(7-8-26-2)19(21-13)27-10-15(24)22-18-20-12-5-3-4-6-14(12)29-18/h3-6,11H,7-10H2,1-2H3,(H,20,22,24)/t11-/m0/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 448.60 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 42126743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).