2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate

C16H25NO3S2 — CID 163801945

IUPAC2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate
SMILESCC(C)COC(=O)[C@@H]1Cc2sccc2[C@H]1N[S@](=O)C(C)(C)C
InChIInChI=1S/C16H25NO3S2/c1-10(2)9-20-15(18)12-8-13-11(6-7-21-13)14(12)17-22(19)16(3,4)5/h6-7,10,12,14,17H,8-9H2,1-5H3/t12-,14-,22-/m1/s1
InChIKeyNFTFWIBQQNMBJN-MZOGBMEOSA-N
MW343.51 g/mol
LogP3.21
Rot. Bonds5

About 2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate

2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate (PubChem CID 163801945) has the molecular formula C16H25NO3S2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate
PubChem CID163801945
Molecular FormulaC16H25NO3S2
Molecular Weight343.51 g/mol
Exact Mass343.13
IUPAC Name2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate
SMILESCC(C)COC(=O)[C@@H]1Cc2sccc2[C@H]1N[S@](=O)C(C)(C)C
InChIInChI=1S/C16H25NO3S2/c1-10(2)9-20-15(18)12-8-13-11(6-7-21-13)14(12)17-22(19)16(3,4)5/h6-7,10,12,14,17H,8-9H2,1-5H3/t12-,14-,22-/m1/s1
InChIKeyNFTFWIBQQNMBJN-MZOGBMEOSA-N
XLogP3.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate?
The IUPAC name of 2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate (CID 163801945) is 2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate.
What is the SMILES notation for 2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate?
The canonical SMILES for 2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate is CC(C)COC(=O)[C@@H]1Cc2sccc2[C@H]1N[S@](=O)C(C)(C)C.
What is the InChIKey of 2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate?
The InChIKey is NFTFWIBQQNMBJN-MZOGBMEOSA-N. The full InChI is InChI=1S/C16H25NO3S2/c1-10(2)9-20-15(18)12-8-13-11(6-7-21-13)14(12)17-22(19)16(3,4)5/h6-7,10,12,14,17H,8-9H2,1-5H3/t12-,14-,22-/m1/s1.
What are the key properties of 2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate?
2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate has a molecular weight of 343.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4S,5R)-4-[[(R)-tert-butylsulfinyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-5-carboxylate is sourced from PubChem (CID 163801945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).