[(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

C18H17N5O2S — CID 137363191

IUPAC[(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2nc3ccccc3o2)c2sccc2n1
InChIInChI=1S/C18H17N5O2S/c24-10-11-4-3-8-23(11)17-19-13-7-9-26-15(13)16(21-17)22-18-20-12-5-1-2-6-14(12)25-18/h1-2,5-7,9,11,24H,3-4,8,10H2,(H,19,20,21,22)/t11-/m0/s1
InChIKeyOFZVUTISIFIOTR-NSHDSACASA-N
MW367.43 g/mol
LogP3.54
Rot. Bonds4

About [(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363191) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is [(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363191
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name[(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2nc3ccccc3o2)c2sccc2n1
InChIInChI=1S/C18H17N5O2S/c24-10-11-4-3-8-23(11)17-19-13-7-9-26-15(13)16(21-17)22-18-20-12-5-1-2-6-14(12)25-18/h1-2,5-7,9,11,24H,3-4,8,10H2,(H,19,20,21,22)/t11-/m0/s1
InChIKeyOFZVUTISIFIOTR-NSHDSACASA-N
XLogP3.54
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (CID 137363191) is [(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2nc3ccccc3o2)c2sccc2n1.
What is the InChIKey of [(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is OFZVUTISIFIOTR-NSHDSACASA-N. The full InChI is InChI=1S/C18H17N5O2S/c24-10-11-4-3-8-23(11)17-19-13-7-9-26-15(13)16(21-17)22-18-20-12-5-1-2-6-14(12)25-18/h1-2,5-7,9,11,24H,3-4,8,10H2,(H,19,20,21,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 367.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(1,3-benzoxazol-2-ylamino)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).