ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate

C19H23F2NO3S2 — CID 140935596

IUPACethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate
SMILESCCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccc(-c2ccc(F)cc2F)s1
InChIInChI=1S/C19H23F2NO3S2/c1-5-25-18(23)11-15(22-27(24)19(2,3)4)17-9-8-16(26-17)13-7-6-12(20)10-14(13)21/h6-10,15,22H,5,11H2,1-4H3/t15-,27+/m0/s1
InChIKeyBMVKCQQBHGBGRL-KUNJGFBQSA-N
MW415.53 g/mol
LogP4.74
Rot. Bonds7

About ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate

ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate (PubChem CID 140935596) has the molecular formula C19H23F2NO3S2 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate
PubChem CID140935596
Molecular FormulaC19H23F2NO3S2
Molecular Weight415.53 g/mol
Exact Mass415.11
IUPAC Nameethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate
SMILESCCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccc(-c2ccc(F)cc2F)s1
InChIInChI=1S/C19H23F2NO3S2/c1-5-25-18(23)11-15(22-27(24)19(2,3)4)17-9-8-16(26-17)13-7-6-12(20)10-14(13)21/h6-10,15,22H,5,11H2,1-4H3/t15-,27+/m0/s1
InChIKeyBMVKCQQBHGBGRL-KUNJGFBQSA-N
XLogP4.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate?
The IUPAC name of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate (CID 140935596) is ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate is CCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccc(-c2ccc(F)cc2F)s1.
What is the InChIKey of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate?
The InChIKey is BMVKCQQBHGBGRL-KUNJGFBQSA-N. The full InChI is InChI=1S/C19H23F2NO3S2/c1-5-25-18(23)11-15(22-27(24)19(2,3)4)17-9-8-16(26-17)13-7-6-12(20)10-14(13)21/h6-10,15,22H,5,11H2,1-4H3/t15-,27+/m0/s1.
What are the key properties of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate?
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate has a molecular weight of 415.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[5-(2,4-difluorophenyl)thiophen-2-yl]propanoate is sourced from PubChem (CID 140935596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).