(2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide

C22H29NO3S — CID 142673424

IUPAC(2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide
SMILESCOc1cc(CCNC(=S)[C@H](Cc2ccccc2)OC)ccc1OC(C)C
InChIInChI=1S/C22H29NO3S/c1-16(2)26-19-11-10-18(14-20(19)24-3)12-13-23-22(27)21(25-4)15-17-8-6-5-7-9-17/h5-11,14,16,21H,12-13,15H2,1-4H3,(H,23,27)/t21-/m0/s1
InChIKeyIDMVMSDSWRZSAU-NRFANRHFSA-N
MW387.55 g/mol
LogP4.20
Rot. Bonds10

About (2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide

(2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide (PubChem CID 142673424) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is (2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide.

Molecular Properties

Compound Name(2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide
PubChem CID142673424
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name(2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide
SMILESCOc1cc(CCNC(=S)[C@H](Cc2ccccc2)OC)ccc1OC(C)C
InChIInChI=1S/C22H29NO3S/c1-16(2)26-19-11-10-18(14-20(19)24-3)12-13-23-22(27)21(25-4)15-17-8-6-5-7-9-17/h5-11,14,16,21H,12-13,15H2,1-4H3,(H,23,27)/t21-/m0/s1
InChIKeyIDMVMSDSWRZSAU-NRFANRHFSA-N
XLogP4.20
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-4-phenylbutanamide
CID 142673511
(2R)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenoxypropanamide
CID 142673497
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-phenylethanamine
CID 39422750
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 4679001
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]butanamide
CID 142673521
(2R)-2-ethoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenoxypropanamide
CID 142673517
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 28611814
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-2-(phenylcarbamoylamino)propanamide
CID 42704104
(2S)-3-(4-fluorophenoxy)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]propanamide
CID 142673508
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxybutanamide
CID 2862617
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 42704114

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide?
The IUPAC name of (2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide (CID 142673424) is (2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide.
What is the SMILES notation for (2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide?
The canonical SMILES for (2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide is COc1cc(CCNC(=S)[C@H](Cc2ccccc2)OC)ccc1OC(C)C.
What is the InChIKey of (2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide?
The InChIKey is IDMVMSDSWRZSAU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-16(2)26-19-11-10-18(14-20(19)24-3)12-13-23-22(27)21(25-4)15-17-8-6-5-7-9-17/h5-11,14,16,21H,12-13,15H2,1-4H3,(H,23,27)/t21-/m0/s1.
What are the key properties of (2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide?
(2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide has a molecular weight of 387.55 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-phenylpropanethioamide is sourced from PubChem (CID 142673424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).