1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea

C19H27N5O3S — CID 26762151

IUPAC1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCC3)N2C1
InChIInChI=1S/C19H27N5O3S/c25-17(23-6-1-2-7-23)4-3-15-10-20-18(26)16-9-14(11-24(15)16)22-19(27)21-13-5-8-28-12-13/h5,8,12,14-16H,1-4,6-7,9-11H2,(H,20,26)(H2,21,22,27)/t14-,15+,16-/m0/s1
InChIKeySQWHHZXAJGIZBE-XHSDSOJGSA-N
MW405.52 g/mol
LogP1.21
Rot. Bonds5

About 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea

1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea (PubChem CID 26762151) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea
PubChem CID26762151
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCC3)N2C1
InChIInChI=1S/C19H27N5O3S/c25-17(23-6-1-2-7-23)4-3-15-10-20-18(26)16-9-14(11-24(15)16)22-19(27)21-13-5-8-28-12-13/h5,8,12,14-16H,1-4,6-7,9-11H2,(H,20,26)(H2,21,22,27)/t14-,15+,16-/m0/s1
InChIKeySQWHHZXAJGIZBE-XHSDSOJGSA-N
XLogP1.21
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea (CID 26762151) is 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea is O=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCC3)N2C1.
What is the InChIKey of 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea?
The InChIKey is SQWHHZXAJGIZBE-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H27N5O3S/c25-17(23-6-1-2-7-23)4-3-15-10-20-18(26)16-9-14(11-24(15)16)22-19(27)21-13-5-8-28-12-13/h5,8,12,14-16H,1-4,6-7,9-11H2,(H,20,26)(H2,21,22,27)/t14-,15+,16-/m0/s1.
What are the key properties of 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea?
1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea has a molecular weight of 405.52 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea is sourced from PubChem (CID 26762151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).