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

C17H19N5O2S3 — CID 25319503

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)s1
InChIInChI=1S/C17H19N5O2S3/c1-3-12-21-22-17(27-12)18-11(23)7-25-16-19-14(24)13-9-5-4-8(2)6-10(9)26-15(13)20-16/h8H,3-7H2,1-2H3,(H,18,22,23)(H,19,20,24)/t8-/m0/s1
InChIKeyPAZPOOWYUKCHSC-QMMMGPOBSA-N
MW421.57 g/mol
LogP3.25
Rot. Bonds5

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 25319503) has the molecular formula C17H19N5O2S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID25319503
Molecular FormulaC17H19N5O2S3
Molecular Weight421.57 g/mol
Exact Mass421.07
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)s1
InChIInChI=1S/C17H19N5O2S3/c1-3-12-21-22-17(27-12)18-11(23)7-25-16-19-14(24)13-9-5-4-8(2)6-10(9)26-15(13)20-16/h8H,3-7H2,1-2H3,(H,18,22,23)(H,19,20,24)/t8-/m0/s1
InChIKeyPAZPOOWYUKCHSC-QMMMGPOBSA-N
XLogP3.25
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-ethyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 17399638
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3200129
2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 8783872
N-[(2R)-butan-2-yl]-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7575563
N-cyclopentyl-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1460126
2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3203755
N-(4-methoxyphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3153411
methyl 4-[[2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 40883609
N-(2-methoxyphenyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1460197
N,N-dimethyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8783893
(7R)-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391272
ethyl 2-[[2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 44640974

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 25319503) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CCc1nnc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is PAZPOOWYUKCHSC-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H19N5O2S3/c1-3-12-21-22-17(27-12)18-11(23)7-25-16-19-14(24)13-9-5-4-8(2)6-10(9)26-15(13)20-16/h8H,3-7H2,1-2H3,(H,18,22,23)(H,19,20,24)/t8-/m0/s1.
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 421.57 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 25319503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).