(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

C20H21N3O3S2 — CID 7680445

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c2c(C)c(C)sc2n1
InChIInChI=1S/C20H21N3O3S2/c1-10-11(2)27-19-17(10)20(22-13(4)21-19)28-12(3)18(24)23-14-5-6-15-16(9-14)26-8-7-25-15/h5-6,9,12H,7-8H2,1-4H3,(H,23,24)/t12-/m0/s1
InChIKeyFVRHRHLORAFHAW-LBPRGKRZSA-N
MW415.54 g/mol
LogP4.51
Rot. Bonds4

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (PubChem CID 7680445) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
PubChem CID7680445
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c2c(C)c(C)sc2n1
InChIInChI=1S/C20H21N3O3S2/c1-10-11(2)27-19-17(10)20(22-13(4)21-19)28-12(3)18(24)23-14-5-6-15-16(9-14)26-8-7-25-15/h5-6,9,12H,7-8H2,1-4H3,(H,23,24)/t12-/m0/s1
InChIKeyFVRHRHLORAFHAW-LBPRGKRZSA-N
XLogP4.51
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(3,4-difluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 8952211
ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4795222
N-propan-2-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51184317
(2S)-N-(2-methoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680455
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2630271
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propanamide
CID 30634357
N,N-dimethyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51209452
methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 18775686
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458639
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 8010429
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17423023
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 55988248

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide (CID 7680445) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is Cc1nc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c2c(C)c(C)sc2n1.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is FVRHRHLORAFHAW-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-10-11(2)27-19-17(10)20(22-13(4)21-19)28-12(3)18(24)23-14-5-6-15-16(9-14)26-8-7-25-15/h5-6,9,12H,7-8H2,1-4H3,(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 415.54 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 7680445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).