1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one

C14H22N6O3S — CID 70704976

IUPAC1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESO=C(CCn1cnnn1)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H22N6O3S/c21-14(3-4-19-10-15-16-17-19)20-6-5-18(7-11-1-2-11)12-8-24(22,23)9-13(12)20/h10-13H,1-9H2/t12-,13+/m1/s1
InChIKeyXAGPHROZGFZPSE-OLZOCXBDSA-N
MW354.44 g/mol
LogP-1.22
Rot. Bonds5

About 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one

1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 70704976) has the molecular formula C14H22N6O3S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID70704976
Molecular FormulaC14H22N6O3S
Molecular Weight354.44 g/mol
Exact Mass354.15
IUPAC Name1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESO=C(CCn1cnnn1)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H22N6O3S/c21-14(3-4-19-10-15-16-17-19)20-6-5-18(7-11-1-2-11)12-8-24(22,23)9-13(12)20/h10-13H,1-9H2/t12-,13+/m1/s1
InChIKeyXAGPHROZGFZPSE-OLZOCXBDSA-N
XLogP-1.22
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one (CID 70704976) is 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one is O=C(CCn1cnnn1)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is XAGPHROZGFZPSE-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N6O3S/c21-14(3-4-19-10-15-16-17-19)20-6-5-18(7-11-1-2-11)12-8-24(22,23)9-13(12)20/h10-13H,1-9H2/t12-,13+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 354.44 g/mol, XLogP of -1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 70704976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).