N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide

C18H18N4O2S2 — CID 8944380

IUPACN'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide
SMILESCc1sc2ncnc(S[C@@H](C)C(=O)NNC(=O)c3ccccc3)c2c1C
InChIInChI=1S/C18H18N4O2S2/c1-10-11(2)25-17-14(10)18(20-9-19-17)26-12(3)15(23)21-22-16(24)13-7-5-4-6-8-13/h4-9,12H,1-3H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyOQVLHSALHZQNBW-LBPRGKRZSA-N
MW386.50 g/mol
LogP3.25
Rot. Bonds4

About N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide

N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide (PubChem CID 8944380) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide
PubChem CID8944380
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC NameN'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide
SMILESCc1sc2ncnc(S[C@@H](C)C(=O)NNC(=O)c3ccccc3)c2c1C
InChIInChI=1S/C18H18N4O2S2/c1-10-11(2)25-17-14(10)18(20-9-19-17)26-12(3)15(23)21-22-16(24)13-7-5-4-6-8-13/h4-9,12H,1-3H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyOQVLHSALHZQNBW-LBPRGKRZSA-N
XLogP3.25
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylpropanamide
CID 2612450
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7887373
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one
CID 7887430
(2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 2792063
N-(cyclopropylcarbamoyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 17400239
(2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7887400
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7887273
(2R)-N-(cyclohexylcarbamoyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7887310
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2377719
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4131791
N'-[(2S)-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoyl]benzohydrazide
CID 9059598
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2707837

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide?
The IUPAC name of N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide (CID 8944380) is N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide.
What is the SMILES notation for N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide?
The canonical SMILES for N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide is Cc1sc2ncnc(S[C@@H](C)C(=O)NNC(=O)c3ccccc3)c2c1C.
What is the InChIKey of N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide?
The InChIKey is OQVLHSALHZQNBW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-10-11(2)25-17-14(10)18(20-9-19-17)26-12(3)15(23)21-22-16(24)13-7-5-4-6-8-13/h4-9,12H,1-3H3,(H,21,23)(H,22,24)/t12-/m0/s1.
What are the key properties of N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide?
N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide has a molecular weight of 386.50 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide is sourced from PubChem (CID 8944380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).